skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Real-Time Time-Dependent Electronic Structure Theory

Journal Article · · Chemical Reviews
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]; ORCiD logo [5]
  1. Univ. of Washington, Seattle, WA (United States). Dept. of Chemistry
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Physical and Computational Sciences Directorate
  3. Univ. of California, Merced, CA (United States). Dept. of Chemistry and Chemical Biology
  4. Florida State Univ., Tallahassee, FL (United States). Dept. of Chemistry and Biochemistry
  5. Louisiana State Univ., Baton Rouge, LA (United States). Dept. of Chemistry
+ Show Author Affiliations

Real-time electronic structure methods provide an unprecedented view of electron dynamics and ultrafast spectroscopy on the atto- and femtosecond time scale with vast potential to yield new insights into the electronic behavior of molecules and materials. Here, we discuss the fundamental theory underlying various real-time electronic structure methods as well as advantages and disadvantages of each. We give an overview of the numerical techniques that are widely used for real-time propagation of the quantum electron dynamics with an emphasis on Gaussian basis set methods. We also showcase many of the chemical applications and scientific advances made by using real-time electronic structure calculations and provide an outlook of possible new directions.

Research Organization:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; National Science Foundation (NSF); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
Grant/Contract Number:
AC05-76RL01830; AC02-06CH11357; AC02-05CH11231; SC0006863; CHE-1856210; OAC-1663636; KC-030102062653; SC0019053; SC0020203; CHE-1554354; SC0012462; ACI-1429783
OSTI ID:
1674946
Report Number(s):
PNNL-SA-152325
Journal Information:
Chemical Reviews, Vol. 120, Issue 18; ISSN 0009-2665
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (642)

Time-dependent Hartree-Fock calculations for O 16 + O 16 and Ca 40 + Ca 40 reactions journal April 1977
Three-dimensional time-dependent Hartree-Fock calculations: Application to O 16 + O 16 collisions journal May 1978
Time-Dependent Hartree-Fock Fusion Calculations for Kr 86 + La 139 and Kr 84 + Bi 209 Collisions journal January 1980
Mean-Field Approximation to p + He Scattering journal July 1981
Time-dependent Hartree-Fock theory of charge exchange: Application to He 2 + + He journal June 1982
The multi-configurational time-dependent Hartree approach journal January 1990
Time-dependent many-electron approach to slow ion-atom collisions: The coupling of electronic and nuclear motions journal July 1994
Time-dependent local-density approximation in real time journal August 1996
Optical response of small carbon clusters journal November 1997
Time-dependent local-density approximation in real time: Application to conjugated molecules journal January 1999
Real-space, real-time method for the dielectric function journal September 2000
octopus: a tool for the application of time-dependent density functional theory journal September 2006
Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules journal October 2007
Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters journal April 2007
Dynamics of molecules in strong oscillating electric fields using time-dependent Hartree–Fock theory journal March 2008
Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores journal April 2011
Plasmon resonances in linear noble-metal chains journal November 2012
Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2 journal June 2015
Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation journal January 2018
Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory journal November 2016
Electronic stopping power from time-dependent density-functional theory in Gaussian basis journal August 2018
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations journal December 2012
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project journal May 2012
Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution journal June 2016
Time-dependent density-functional theory in the projector augmented-wave method journal June 2008
Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields journal August 2013
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics journal June 2013
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics. II. Extended formulation and numerical analysis journal June 2014
Time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple-active-space model for multielectron dynamics in intense laser fields journal February 2015
Time-Dependent Complete Active Space Embedded in a Polarizable Force Field journal January 2019
Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide journal August 2005
Electronic optical response of molecules in intense fields: Comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches journal June 2007
TD-CI Simulation of the Electronic Optical Response of Molecules in Intense Fields: Comparison of RPA, CIS, CIS(D), and EOM-CCSD journal May 2011
Emergence of Excited-State Plasmon Modes in Linear Hydrogen Chains from Time-Dependent Quantum Mechanical Methods journal November 2011
Computation of high-harmonic generation spectra of H 2 and N 2 in intense laser pulses using quantum chemistry methods and time-dependent density functional theory journal May 2012
Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties book July 2017
The role of the CI expansion length in time-dependent studies journal January 2018
Ultrafast charge migration by electron correlation journal July 1999
Complex absorbing potentials in the framework of electron propagator theory. I. General formalism journal September 2002
Complex absorbing potentials in the framework of electron propagator theory. II. Application to temporary anions journal April 2003
Tracing Ultrafast Interatomic Electronic Decay Processes in Real Time and Space journal February 2007
Tracing molecular electronic excitation dynamics in real time and space journal April 2010
Ultrafast correlation-driven electron dynamics journal June 2014
A general approach for the calculation and characterization of x-ray absorption spectra journal October 2018
Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics journal February 2011
Time-dependent coupled-cluster method for atomic nuclei journal July 2012
Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory journal June 2017
Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics journal February 2018
Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses journal February 2020
A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy journal November 2019
Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster journal October 2019
e T 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods journal May 2020
Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy journal August 2020
Time-dependent occupation numbers in reduced-density-matrix-functional theory: Application to an interacting Landau-Zener model journal May 2011
Time-dependent natural orbitals and occupation numbers journal October 2010
N -representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method journal December 2014
Density‐matrix propagation driven by semiclassical correlation journal February 2016
Challenges in truncating the hierarchy of time-dependent reduced density matrices equations journal June 2012
Propagating two-particle reduced density matrices without wave functions journal February 2015
Structure of Fermion Density Matrices journal July 1963
The Statistical Mechanical Theory of Transport Processes I. General Theory journal March 1946
Une méthode d'étude des corrélations dans les fluides quantiques en équilibre journal August 1957
Ab initio non-relativistic spin dynamics journal December 2014
Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation journal February 2015
Real time propagation of the exact two component time-dependent density functional theory journal September 2016
Electron dynamics in strongly excited sodium clusters: a density-functional study with self-interaction correction journal May 1998
Optical response of small silver clusters journal November 1999
Can optical spectroscopy directly elucidate the ground state of C20? journal February 2002
Time-Dependent Density-Functional Approach for Biological Chromophores: The Case of the Green Fluorescent Protein journal June 2003
Optical Absorption of the Blue Fluorescent Protein: A First-Principles Study journal September 2005
A Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime:  Linear Polyenes journal June 2005
Modeling the doubly excited state with time-dependent Hartree–Fock and density functional theories journal November 2008
Singlet−Triplet Transitions in Real-Time Time-Dependent Hartree−Fock/Density Functional Theory journal August 2009
Oscillator strength distribution of in the time-dependent density functional theory journal November 2009
Structure, electronic, and optical properties of TiO 2 atomic clusters: An ab initio study journal December 2011
Visible Light Absorption of N-Doped TiO 2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations journal October 2011
Simulating Pump-Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory journal March 2013
Optical Absorption and Band Gap Reduction in (Fe 1– x Cr x ) 2 O 3 Solid Solutions: A First-Principles Study journal November 2013
Two-electron Rabi oscillations in real-time time-dependent density-functional theory journal November 2014
Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States journal February 2015
Excited State Absorption from Real-Time Time-Dependent Density Functional Theory journal August 2015
Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine journal March 2016
A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems journal December 2016
Application of the time-dependent local density approximation to optical activity journal August 1999
Towards a gauge invariant method for molecular chiroptical properties in TDDFT journal January 2009
Magnetic circular dichroism in real-time time-dependent density functional theory journal April 2011
An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra journal June 2016
Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy journal April 2016
Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals journal October 2019
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption journal August 2012
X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory journal January 2015
X-ray absorption resonances near L 2,3 -edges from real-time propagation of the Dirac–Kohn–Sham density matrix journal January 2015
Modeling L 2,3 -Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory journal March 2018
An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory journal February 2013
Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties journal November 2016
Strong-field ionization dynamics of a model H 2 molecule journal February 2002
Role of the electronic structure and multielectron responses in ionization mechanisms of diatomic molecules in intense short-pulse lasers: An all-electron ab initio study journal December 2004
Strong-field ionization in time-dependent density functional theory journal November 2008
Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory journal September 2009
Two-photon ionization of helium studied with the multiconfigurational time-dependent Hartree–Fock method journal February 2011
Time-dependent restricted-active-space configuration-interaction method for the photoionization of many-electron atoms journal November 2012
Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory journal September 2013
Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules journal December 2014
Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential journal May 2014
Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential journal May 2015
Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential journal February 2017
Angular Dependence of Strong Field Ionization of Haloacetylenes HCCX (X = F, Cl, Br, I), Using Time-Dependent Configuration Interaction with an Absorbing Potential journal December 2017
Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations journal July 2015
Optimal control of laser-induced spin–orbit mediated ultrafast demagnetization journal January 2016
A method for ab initio nonlinear electron-density evolution journal February 2001
Ab initio electrical conductance of a molecular wire journal December 2002
Ab initio study of the alternating current impedance of a molecular junction journal February 2004
Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction journal January 2006
Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach? journal June 2006
State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions journal June 2014
Driven Liouville von Neumann Approach for Time-Dependent Electronic Transport Calculations in a Nonorthogonal Basis-Set Representation journal July 2016
Driven Liouville von Neumann Equation in Lindblad Form journal February 2016
Indirect but Efficient: Laser-Excited Electrons Can Drive Ultrafast Polarization Switching in Ferroelectric Materials journal June 2019
Laser-Controlled Dissociation of C 2 H 2 2+ : Ehrenfest Dynamics Using Time-Dependent Density Functional Theory journal March 2009
Time-Dependent Density Functional Theory Calculations of Ehrenfest Dynamics of Laser Controlled Dissociation of NO + : Pulse Length and Sequential Multiple Single-Photon Processes journal May 2010
Optimization schemes for selective molecular cleavage with tailored ultrashort laser pulses journal November 2011
Controlling the Dynamics of Many-Electron Systems from First Principles: A Combination of Optimal Control and Time-Dependent Density-Functional Theory journal October 2012
Time-Dependent Many-Electron Treatment of Electronic Energy and Charge Transfer in Atomic Collisions journal September 1999
Ab initio time-resolved density functional theory for lifetimes of excited adsorbate states at metal surfaces journal May 2007
Ehrenfest dynamics with a time-dependent density-functional-theory calculation of lifetimes and resonant widths of charge-transfer states of Li + near an aluminum cluster surface journal August 2009
Ultrafast Coherent Electron–Hole Separation Dynamics in a Fullerene Derivative journal April 2011
Mechanisms of bridge-mediated electron transfer: A TDDFT electronic dynamics study journal December 2012
Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation journal September 2012
Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative journal February 2013
Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory journal February 2013
Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system journal March 2013
From charge-transfer to a charge-separated state: a perspective from the real-time TDDFT excitonic dynamics journal January 2014
Coherent ultrafast charge transfer in an organic photovoltaic blend journal May 2014
Quantum coherent plasmon in silver nanowires: A real-time TDDFT study journal June 2014
Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays journal March 2015
Electron dynamics with real-time time-dependent density functional theory journal February 2016
Real-Time Quantum Dynamics Reveals Complex, Many-Body Interactions in Solvated Nanodroplets journal March 2016
Molecular Vibration Induced Plasmon Decay journal July 2017
Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems journal March 2017
Real-Time TDDFT Investigation of Optical Absorption in Gold Nanowires journal May 2019
Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field journal October 2017
Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework journal April 2014
Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model journal February 2012
Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT journal December 2014
Time-dependent non-equilibrium dielectric response in QM/continuum approaches journal January 2015
Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: Application to time-dependent CI journal February 2017
Accelerating Realtime TDDFT with Block-Orthogonalized Manby–Miller Embedding Theory journal August 2017
Time-dependent density-functional theory for open systems journal May 2007
Open-system electronic dynamics and thermalized electronic structure journal January 2011
First-principles Liouville-von Neumann equation for open systems and its applications journal December 2011
Remarks on time-dependent [current]-density functional theory for open quantum systems journal January 2013
How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics journal April 2015
Nonradiative Relaxation in Real-Time Electronic Dynamics OSCF2: Organolead Triiodide Perovskite journal August 2016
Time-dependent Kohn-Sham approach to quantum electrodynamics journal October 2011
Time-Dependent Density Functional Theory for Many-Electron Systems Interacting with Cavity Photons journal June 2013
Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory journal July 2014
Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory journal August 2015
Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space journal December 2015
Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry journal March 2017
Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory journal December 2015
Mixed quantum–classical dynamics journal January 1998
Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems journal August 2008
Perspective: Nonadiabatic dynamics theory journal December 2012
Nonadiabatic Quantum Chemistry—Past, Present, and Future journal November 2011
Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments journal February 2015
Ab Initio Nonadiabatic Quantum Molecular Dynamics journal February 2018
Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction journal December 2012
A variational solution of the time-dependent Schrodinger equation journal January 1964
Time-Dependent Semiclassical Scattering Theory. II. Atomic Collisions journal May 1969
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H + with D 2 journal July 1971
Classical trajectory model for electronically nonadiabatic collision phenomena. A classical analog for electronic degrees of freedom journal December 1978
A classical analog for electronic degrees of freedom in nonadiabatic collision processes journal April 1979
Frozen Gaussians: A very simple semiclassical approximation journal September 1981
A self‐consistent eikonal treatment of electronic transitions in molecular collisions journal June 1983
Molecular dynamics with electronic transitions journal July 1990
Nonadiabatic processes in condensed matter: semi-classical theory and implementation journal February 1991
Multi-Electronic-State Molecular Dynamics:  A Wave Function Approach with Applications journal January 1996
Semiclassical-limit molecular dynamics on multiple electronic surfaces journal March 1997
Semiclassical Description of Nonadiabatic Quantum Dynamics journal January 1997
Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem journal May 1998
Mean field approximation for the stochastic Schrödinger equation journal November 1999
Mixed quantum-classical dynamics journal May 1999
Ab Initio Multiple Spawning:  Photochemistry from First Principles Quantum Molecular Dynamics journal June 2000
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets journal January 2000
Ab Initio Quantum Molecular Dynamics book January 2002
Ab initio Ehrenfest dynamics journal August 2005
Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory journal December 2009
Electronically Nonadiabatic Dynamics via Semiclassical Initial Value Methods journal February 2009
Methods for molecular dynamics with nonadiabatic transitions journal January 1995
Quantum decoherence in mixed quantum‐classical systems: Nonadiabatic processes journal November 1995
Quantum wave packet dynamics with trajectories: Implementation with adaptive Lagrangian grids journal November 2000
Mean-field dynamics with stochastic decoherence (MF-SD): A new algorithm for nonadiabatic mixed quantum/classical molecular-dynamics simulations with nuclear-induced decoherence journal December 2005
Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics journal April 2011
A new approach to decoherence and momentum rescaling in the surface hopping algorithm journal January 2011
Surface hopping with Ehrenfest excited potential journal October 2011
Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes journal March 2016
Nonadiabatic dynamics of excited excess electrons in simple fluids journal February 1991
Dynamics of trapping and localization of excess electrons in simple fluids journal January 1992
Proton transfer in solution: Molecular dynamics with quantum transitions journal September 1994
Vibrationally Enhanced Proton Transfer journal April 1995
Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions journal April 2002
Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method journal February 2004
Implementation of surface hopping molecular dynamics using semiempirical methods journal June 2008
Nonadiabatic dynamics with trajectory surface hopping method: Dynamics with surface hopping journal May 2011
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings journal March 2011
Generalized trajectory surface-hopping method for internal conversion and intersystem crossing journal September 2014
Surface Hopping by Consensus journal June 2016
Recent Progress in Surface Hopping: 2011–2015 journal May 2016
Understanding the Surface Hopping View of Electronic Transitions and Decoherence journal May 2016
Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores journal June 2017
Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics journal October 2005
Photoinduced electron dynamics at the chromophore–semiconductor interface: A time-domain ab initio perspective journal March 2009
Bemerkung �ber die angen�herte G�ltigkeit der klassischen Mechanik innerhalb der Quantenmechanik journal July 1927
Time‐dependent self‐consistent field approximation for intramolecular energy transfer. I. Formulation and application to dissociation of van der Waals molecules journal September 1982
Excited states dynamics in time-dependent density functional theory journal February 2004
Real-Time Ab Initio Simulations of Excited Carrier Dynamics in Carbon Nanotubes journal September 2006
Time-Dependent Density-Functional Studies of the D 2 Coulomb Explosion † journal July 2006
Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics journal March 2009
Ab initio two-component Ehrenfest dynamics journal September 2015
Nonadiabatic Quantum Molecular Dynamics in Dense Manifolds of Electronic States journal July 2019
Comparison of surface hopping and mean field approaches for model proton transfer reactions journal June 1999
Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics journal July 2001
Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics journal January 2006
Algorithmic decoherence time for decay-of-mixing non–Born–Oppenheimer dynamics journal July 2008
Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics journal May 2014
Ehrenfest and classical path dynamics with decoherence and detailed balance journal May 2019
Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules journal November 2005
Time-dependent density functional theory: Past, present, and future journal August 2005
Time-Dependent Density-Functional Theory book December 2011
Fundamentals of Time-Dependent Density Functional Theory book January 2012
Progress in Time-Dependent Density-Functional Theory journal May 2012
The calculations of excited-state properties with Time-Dependent Density Functional Theory journal January 2013
Perspective: Fundamental aspects of time-dependent density functional theory journal June 2016
Charge transfer in time-dependent density functional theory journal September 2017
Mapping from Densities to Potentials in Time-Dependent Density-Functional Theory journal May 1999
Time-Dependent Density Functional Response Theory for Molecules book November 1995
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules journal November 1998
Time-dependent density functional theory within the Tamm–Dancoff approximation journal December 1999
Propagators for the time-dependent Kohn–Sham equations journal August 2004
Critical Examination of Explicitly Time-Dependent Density Functional Theory for Coherent Control of Dipole Switching journal July 2011
The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory journal February 2012
Control and analysis of single-determinant electron dynamics journal May 2012
Peak-Shifting in Real-Time Time-Dependent Density Functional Theory journal September 2015
Time-Resolved Spectroscopy in Time-Dependent Density Functional Theory: An Exact Condition journal May 2015
Studies of spuriously shifting resonances in time-dependent density functional theory journal July 2016
Nonlinear phenomena in time-dependent density-functional theory: What Rabi oscillations can teach us journal August 2011
Identification and Resolution of Unphysical Multielectron Excitations in the Real-Time Time-Dependent Kohn-Sham Formulation journal January 2020
Charge transfer in time-dependent density-functional theory: Insights from the asymmetric Hubbard dimer journal June 2014
Time-Dependent Optimized Effective Potential journal February 1995
Time-Local Equation for the Exact Optimized Effective Potential in Time-Dependent Density Functional Theory journal June 2017
Demonstration of initial-state dependence in time-dependent density-functional theory journal March 2001
Memory in Time-Dependent Density Functional Theory journal June 2002
Global fixed-point proof of time-dependent density-functional theory journal June 2011
Domains of time-dependent density-potential mappings journal July 2011
Density-potential mappings in quantum dynamics journal May 2012
Analytic density functionals with initial-state dependence and memory journal August 2013
Many-body quantum dynamics from the density journal February 2013
Existence, uniqueness, and construction of the density-potential mapping in time-dependent density-functional theory journal April 2015
Double excitations within time-dependent density functional theory linear response journal April 2004
Current-density-functional theory for time-dependent systems journal April 1985
Transport properties and a current-functional theory in the linear-response regime journal May 1989
Current-Dependent Exchange-Correlation Potential for Dynamical Linear Response Theory journal September 1996
Time-Dependent Density Functional Theory Beyond the Adiabatic Local Density Approximation journal December 1997
Time-dependent exchange-correlation current density functionals with memory journal November 2004
Mapping from current densities to vector potentials in time-dependent current density functional theory journal November 2004
Excitation energies from time-dependent density-functional theory beyond the adiabatic approximation journal January 2004
A unified approach to the density-potential mapping in a family of time-dependent density functional theories journal November 2011
Current densities in density-functional theory journal September 2013
Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT journal January 2018
Density-Matrix Coupled Time-Dependent Exchange-Correlation Functional Approximations journal January 2019
Time-dependent density functional theory beyond Kohn–Sham Slater determinants journal January 2016
Harmonic-Potential Theorem: Implications for Approximate Many-Body Theories journal October 1994
Center of Mass and Relative Motion in Time Dependent Density Functional Theory journal April 1995
Propagation of initially excited states in time-dependent density-functional theory journal May 2012
Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State journal August 2017
The influence of initial conditions on charge transfer dynamics journal January 2009
On the determination of excitation energies using density functional theory journal January 2000
Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction journal September 2008
Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory journal July 2008
Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules journal August 2009
On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies journal May 2010
Dependence of Excited State Potential Energy Surfaces on the Spatial Overlap of the Kohn−Sham Orbitals and the Amount of Nonlocal Hartree−Fock Exchange in Time-Dependent Density Functional Theory journal July 2010
Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment journal January 2010
Oscillator Strength: How Does TDDFT Compare to EOM-CCSD? journal December 2010
Benchmarking the performance of time-dependent density functional methods journal March 2012
Progress and Challenges in the Calculation of Electronic Excited States journal September 2011
Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution journal April 2013
Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds journal December 2014
Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds? journal October 1999
Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory journal December 2003
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange journal August 2003
Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems journal December 2003
Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and Liquids journal August 2007
The merits of the frozen-density embedding scheme to model solvatochromic shifts journal March 2005
The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules journal October 2013
A long-range-corrected time-dependent density functional theory journal May 2004
Assessment of a long-range corrected hybrid functional journal December 2006
A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states journal February 2009
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory journal March 2009
Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions journal August 2009
Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores journal August 2014
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold journal March 1998
Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities journal December 1998
A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory journal November 2003
Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations journal September 2014
Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme journal June 2015
Vibronic coupling and double excitations in linear response time-dependent density functional calculations: Dipole-allowed states of N2 journal October 2004
A dressed TDDFT treatment of the 21Ag states of butadiene and hexatriene journal May 2004
Conical intersections and double excitations in time-dependent density functional theory journal March 2006
Perspectives on double-excitations in TDDFT journal November 2011
Doubly Excited Character or Static Correlation of the Reference State in the Controversial 2 1 A g State of trans -Butadiene? journal September 2017
Reference Energies for Double Excitations journal January 2019
Time-dependent density functional theory calculations of the spectroscopy of core electrons journal January 2010
Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements journal June 2015
Modeling L 2,3 -edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory journal June 2019
Density functional theory for transition metals and transition metal chemistry journal January 2009
Computational study of the spin-state energies and UV-Visspectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations journal January 2013
Assessment of TD-DFT and LF-DFT for study of d − d transitions in first row transition metal hexaaqua complexes journal June 2015
Semiempirical quantum–chemical methods journal July 2013
Quantentheoretische Beitr�ge zum Benzolproblem: I. Die Elektronenkonfiguration des Benzols und verwandter Verbindungen journal March 1931
An Extended Hückel Theory. I. Hydrocarbons journal September 1963
Approximate Self‐Consistent Molecular Orbital Theory. II. Calculations with Complete Neglect of Differential Overlap journal November 1965
Approximate Self‐Consistent Molecular Orbital Theory. III. CNDO Results for AB 2 and AB 3 Systems journal May 1966
Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap journal September 1967
Approximate Self‐Consistent Molecular Orbital Theory. I. Invariant Procedures journal November 1965
An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines journal January 1973
Triplet states via intermediate neglect of differential overlap: Benzene, pyridine and the diazines journal January 1976
Characterization of the random phase approximation with the intermediate neglect of differential overlap Hamiltonian for electronic spectroscopy journal October 1991
Applications of the random phase approximation with the INDO/S Hamiltonian: UVVIS spectra of free base porphin journal December 1990
Calculation of molecular polarizabilities for large systems within the random phase approximation journal September 1987
Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules journal September 2002
Intermediate neglect of differential overlap for spectroscopy: INDO/S journal January 2013
A computational investigation on singlet and triplet exciton couplings in acene molecular crystals journal January 2011
Analysis of Absorption Spectra of Zinc Porphyrin, Zinc m eso -Tetraphenylporphyrin, and Halogenated Derivatives journal September 2002
The Impact of Molecular Orientation on the Photovoltaic Properties of a Phthalocyanine/Fullerene Heterojunction journal April 2012
Accurate Prediction of Band Gaps in Neutral Heterocyclic Conjugated Polymers journal November 2002
Photo-induced charge transfer in fullerene–oligothiophene dyads – A quantum-chemical study journal February 2009
Photoinduced Electron-Transfer Processes along Molecular Wires Based on Phenylenevinylene Oligomers:  A Quantum-Chemical Insight journal March 2002
Electronic Excitations in Aggregates of Bacteriochlorophylls journal September 1998
Conformation Dependence of DNA Exciton Parentage journal July 2009
Solvent and Intramolecular Effects on the Absorption Spectrum of Betaine-30 journal February 2000
Semiempirical Modeling of Ag Nanoclusters: New Parameters for Optical Property Studies Enable Determination of Double Excitation Contributions to Plasmonic Excitation journal June 2016
Quantum Mechanical Identification of Quadrupolar Plasmonic Excited States in Silver Nanorods journal November 2016
An intermediate neglect of differential overlap theory for transition metal complexes: Fe, Co and Cu chlorides journal January 1979
An intermediate neglect of differential overlap technique for spectroscopy of transition-metal complexes. Ferrocene journal January 1980
An intermediate neglect of differential overlap technique for actinide compounds journal January 1994
Intermediate neglect of differential overlap spectroscopic studies on lanthanide complexes: I. Spectroscopic parametrization and application to diatomic lanthanide oxides LnO (Ln=La, Ce, Gd, and Lu) journal January 1992
INDO/X: A New Semiempirical Method for Excited States of Organic and Biological Molecules journal October 2014
Ground states of molecules. 38. The MNDO method. Approximations and parameters journal June 1977
Ground states of molecules. 39. MNDO results for molecules containing hydrogen, carbon, nitrogen, and oxygen journal June 1977
Optimization of parameters for semiempirical methods I. Method journal March 1989
Optimization of parameters for semiempirical methods II. Applications journal March 1989
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon journal May 1995
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties journal September 1998
Linear scaling time-dependent density-functional tight-binding method for absorption spectra of large systems journal July 2007
Reduced electronic density matrices, effective Hamiltonians, and nonlinear susceptibilities of conjugated polyenes journal December 1995
Effective Hamiltonian for conjugated polyenes based on the ground state single-electron density matrix journal August 1996
Nonlinear Polarizabilities of Donor−Acceptor Substituted Conjugated Polyenes journal January 1996
Charge and bonding redistribution in octatetraene driven by a strong laser field: Time-dependent Hartree–Fock simulation journal September 2003
Ligand effects on the X-ray absorption of a nickel porphyrin complex: a simulation study journal April 2004
A time-dependent semiempirical approach to determining excited states journal June 2010
Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians journal September 2017
Real-Time Quantum Dynamics of Long-Range Electronic Excitation Transfer in Plasmonic Nanoantennas journal July 2017
Quantum Dynamical Simulations as a Tool for Predicting Photoinjection Mechanisms in Dye-Sensitized TiO 2 Solar Cells journal August 2012
Quantum Dynamics of Light-Induced Charge Injection in a Model Dye–Nanoparticle Complex journal July 2012
Molecular response properties from explicitly time-dependent configuration interaction methods journal July 2007
Computation of high-harmonic generation spectra of the hydrogen molecule using time-dependent configuration-interaction journal November 2015
The multiconfiguration time-dependent Hartree–Fock method for quantum chemical calculations journal March 2005
Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: A description in terms of numerical orbital functions journal May 2008
Simulating Electron Dynamics of Complex Molecules with Time-Dependent Complete Active Space Configuration Interaction journal June 2018
Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces journal August 1988
Implementation of the time-dependent configuration-interaction singles method for atomic strong-field processes journal August 2010
TD-CI Simulation of the Electronic Optical Response of Molecules in Intense Fields II: Comparison of DFT Functionals and EOM-CCSD journal October 2011
Time-dependent multiconfiguration theory for electronic dynamics of molecules in an intense laser field journal July 2004
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples journal February 1982
Time-dependent coupled-cluster approximation to nuclear dynamics. I. Application to a solvable model journal November 1978
Ab initio quantum dynamics using coupled-cluster journal May 2012
Symplectic integration and physical interpretation of time-dependent coupled-cluster theory journal April 2019
Time-dependent coupled-cluster approximation to nuclear dynamics. II. General formulation journal April 1979
Time-dependent approach to the calculation of spectral functions journal December 1978
Orbital-optimized coupled-cluster theory does not reproduce the full configuration-interaction limit journal February 2005
A response-function approach to the direct calculation of the transition-energy in a multiple-cluster expansion formalism journal June 1979
An extension of the coupled cluster formalism to excited states (I) journal January 1981
The equation of motion coupled‐cluster method. A systematic biorthogonal approach to molecular excitation energies, transition probabilities, and excited state properties journal May 1993
Quantum corrections to classical photodissociation models journal March 1978
Molecular spectra, Fermi resonances, and classical motion journal November 1980
On the semiclassical calculation of molecular absorption and fluorescence spectra journal July 1982
Time‐dependent coupled cluster method: A new approach to the calculation of molecular absorption spectra journal June 1988
An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation journal February 2007
Relativistic Hamiltonians for Chemistry: A Primer journal November 2011
An efficient implementation of two-component relativistic exact-decoupling methods for large molecules journal May 2013
Quasirelativistic theory equivalent to fully relativistic theory journal December 2005
Infinite-order quasirelativistic density functional method based on the exact matrix quasirelativistic theory journal July 2006
Exact two-component Hamiltonians revisited journal July 2009
Making four- and two-component relativistic density functional methods fully equivalent based on the idea of “from atoms to molecule” journal September 2007
Ideas of relativistic quantum chemistry journal July 2010
Advances in relativistic molecular quantum mechanics journal April 2014
Big picture of relativistic molecular quantum mechanics journal December 2015
Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures journal July 2016
Relativistic Two-Component Particle–Particle Tamm–Dancoff Approximation journal October 2016
Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations journal May 2017
An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables journal July 2018
Efficient Solution of the Electronic Eigenvalue Problem Using Wavepacket Propagation journal February 2018
Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory journal April 1977
Unrestricted Hartree-Fock theory and its applications to molecules and chemical reactions journal November 1981
MP2, Tamm-Dancoff, and RPA methods based on the generalized HF solution journal January 2000
Noncollinear spin density functional theory for spin-frustrated and spin-degenerate systems journal January 2001
Spin densities in two-component relativistic density functional calculations: Noncollinear versus collinear approach: Two-Component Relativistic Density Functional Calculations journal April 2002
Nitrogen Binding to the FeMo-Cofactor of Nitrogenase journal December 2003
Ab initio treatment of noncollinear magnets with the full-potential linearized augmented plane wave method journal January 2004
First-Principles Approach to Noncollinear Magnetism: Towards Spin Dynamics journal May 2007
Noncollinear magnetism in density functional calculations journal March 2007
Self-consistent treatment of spin–orbit interactions with efficient Hartree–Fock and density functional methods journal January 2008
Spin-adapted open-shell time-dependent density functional theory. III. An even better and simpler formulation journal November 2011
Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II journal October 2011
A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation journal June 2012
Noncollinear density functional theory having proper invariance and local torque properties journal January 2013
Noncollinear Spin States for Density Functional Calculations of Open-Shell and Multi-Configurational Systems: Dissociation of MnO and NiO and Barrier Heights of O 3 , BeH 2 , and H 4 journal November 2013
Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms journal April 2014
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations journal August 1985
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators journal June 1986
Relativistic all-electron two-component self-consistent density functional calculations including one-electron scalar and spin–orbit effects journal April 2004
A new quasi-relativistic approach for density functional theory based on the normalized elimination of the small component journal January 2002
Spin-orbit coupling calculations with the two-component normalized elimination of the small component method journal July 2013
Regular Two-Component Pauli-Like Effective Hamiltonians in Dirac Theory journal November 1986
The ZORA formalism applied to the Dirac-Fock equation journal December 1995
Introduction to Relativistic Quantum Chemistry January 2007
PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python journal February 2020
Solvent effects on reaction rates journal January 1985
Ueber die Isomerie der Formylphenylessigester journal January 1896
I. Studien über Tautomerie, insbesondere an einem semicyklischen 1,3-Diketon der Pentamethylenreihe journal January 1903
Solvent effects in organic chemistry — recent developments journal November 1988
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects journal February 1981
Remarks on the use of the apparent surface charges (ASC) methods in solvation problems: Iterative versus matrix-inversion procedures and the renormalization of the apparent charges journal December 1995
A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics journal August 1997
Quantum Mechanical Continuum Solvation Models journal August 2005
A variational formulation of the polarizable continuum model journal July 2010
Polarizable continuum model: Polarizable continuum model journal January 2012
Reaction field treatment of charge penetration journal April 2000
Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. I. Theory journal July 2009
Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent journal November 1994
Implicit Solvation Models:  Equilibria, Structure, Spectra, and Dynamics journal August 1999
The COSMO and COSMO-RS solvation models: The COSMO and COSMO-RS solvation models journal April 2011
Modeling environment effects on spectroscopies through QM/classical models journal January 2013
Hybrid Quantum and Molecular Mechanical Simulations:  An Alternative Avenue to Solvent Effects in Organic Chemistry journal January 1996
QM/MM: what have we learned, where are we, and where do we go from here? journal July 2006
QM/MM Methods for Biomolecular Systems journal January 2009
Dynamical fluctuating charge force fields: Application to liquid water journal October 1994
Dynamical Fluctuating Charge Force Fields: The Aqueous Solvation of Amides journal January 1996
Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation journal September 2011
Linear Response Theory and Electronic Transition Energies for a Fully Polarizable QM/Classical Hamiltonian journal October 2012
An effective fragment method for modeling solvent effects in quantum mechanical calculations journal August 1996
QM/MM Boundaries Across Covalent Bonds:  A Frozen Localized Molecular Orbital-Based Approach for the Effective Fragment Potential Method journal July 2000
Electronic Energy Transfer in Condensed Phase Studied by a Polarizable QM/MM Model journal June 2009
Geometry Optimization in Polarizable QM/MM Models: The Induced Dipole Formulation journal March 2014
Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding journal January 2015
Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations journal October 2016
A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations journal July 2016
Solvent Boundary Potentials for Hybrid QM/MM Computations Using Classical Drude Oscillators: A Fully Polarizable Model journal October 2012
Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model journal November 2018
Assessing frequency-dependent site polarisabilities in linear response polarisable embedding journal April 2016
Simulating Electron Dynamics in Polarizable Environments journal August 2017
Multielectron wave-packet propagation: General theory and application journal July 2005
Calculation of the optical response of atomic clusters using time-dependent density functional theory and local orbitals journal December 2002
Photoexcitation in Solids: First-Principles Quantum Simulations by Real-Time TDDFT journal July 2018
Velocity-gauge real-time TDDFT within a numerical atomic orbital basis set journal May 2018
Real-time and real-space density functional calculation for electron dynamics in crystalline solids journal January 2011
Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations journal March 2015
Ultrasoft pseudopotentials in time-dependent density-functional theory journal October 2007
Subsystem real-time time dependent density functional theory journal April 2015
Macroscopic dielectric function within time-dependent density functional theory—Real time evolution versus the Casida approach journal February 2017
Massively parallel first-principles simulation of electron dynamics in materials journal August 2017
Quantum dynamics simulations: combining path integral nuclear dynamics and real-time TDDFT journal December 2019
Multidomain decomposition approach to time-dependent density functional calculations journal January 2011
Multidomain decomposition approach to large-scale electronic structure calculations journal January 2010
Accelerated pseudospectral basis in density functional calculations journal December 2017
All-electron time-dependent density functional theory with finite elements: Time-propagation approach journal October 2011
Real time time-dependent density functional theory using higher order finite-element methods journal September 2019
Propagation of maximally localized Wannier functions in real-time TDDFT journal May 2019
On One-Parameter Unitary Groups in Hilbert Space journal July 1932
A history of Runge-Kutta methods journal March 1996
On the exponential solution of differential equations for a linear operator journal November 1954
A pedagogical approach to the Magnus expansion journal June 2010
Efficient first-principles electronic dynamics journal May 2011
A symplectic integration algorithm for separable Hamiltonian functions journal January 1991
The accuracy of symplectic integrators journal March 1992
The Development of Variable-Step Symplectic Integrators, with Application to the Two-Body Problem journal July 1993
Symplectic Numerical Methods for Hamiltonian Problems journal April 1993
Symplectic integrators for large scale molecular dynamics simulations: A comparison of several explicit methods journal September 1994
Classical Hamiltonian structures in wave packet dynamics journal April 1994
Equivariant constrained symplectic integration journal May 1995
Shifted-update rotation: simple integration of the many-level Schrödinger equation to long times journal February 1995
Symplectic integrators for the multichannel Schrödinger equation journal June 1995
Accurate symplectic integrators via random sampling journal July 1995
Classical numerical integrators for wave‐packet dynamics journal February 1996
Symplectic integrators tailored to the time‐dependent Schrödinger equation journal May 1996
Time-dependent quantum-mechanical methods for molecular dynamics journal April 1988
Propagators for the Time-Dependent Kohn–Sham Equations: Multistep, Runge–Kutta, Exponential Runge–Kutta, and Commutator Free Magnus Methods journal April 2018
A comparison of different propagation schemes for the time dependent Schrödinger equation journal May 1991
Real-time linear response for time-dependent density-functional theory journal November 2004
Density matrix based time-dependent density functional theory and the solution of its linear response in real time domain journal April 2007
Evaluation of the incomplete gamma function of imaginary argument by Chebyshev polynomials journal January 1961
Tchebycheff polynomials and their relation to circular functions, Besselfunctions and Lissajous-Figures journal January 1934
Nineteen Dubious Ways to Compute the Exponential of a Matrix, Twenty-Five Years Later journal January 2003
Accelerating Real-Time Time-Dependent Density Functional Theory with a Nonrecursive Chebyshev Expansion of the Quantum Propagator journal October 2016
A variational splitting integrator for quantum molecular dynamics journal March 2004
Unitary quantum time evolution by iterative Lanczos reduction journal November 1986
Self-interaction correction in a real-time Kohn-Sham scheme: Access to difficult excitations in time-dependent density functional theory journal August 2012
Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants journal July 2016
Harmonic inversion of time signals and its applications journal November 1997
Extraction, through filter‐diagonalization, of general quantum eigenvalues or classical normal mode frequencies from a small number of residues or a short‐time segment of a signal. I. Theory and application to a quantum‐dynamics model journal May 1995
A low-storage filter diagonalization method for quantum eigenenergy calculation or for spectral analysis of time signals journal March 1997
Application of the Filter Diagonalization Method to One- and Two-Dimensional NMR Spectra journal August 1998
Efficient computation of resonant frequencies and quality factors of cavities via a combination of the finite-difference time-domain technique and the Pade approximation journal January 1998
Linear prediction: A tutorial review journal January 1975
Estimation of dispersion relations from short-duration molecular dynamics simulations journal July 1990
Avoiding long propagation times in wave packet calculations on scattering with resonances: A new algorithm involving filter diagonalization journal February 1997
Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States journal October 2011
Anisotropic Polarizability-Induced Plasmon Transfer journal April 2018
Dynamical simulation of the optical response of photosynthetic pigments journal January 2010
Transition Dipole Moments of the Q y Band in Photosynthetic Pigments journal November 2011
Core Level Spectroscopy of Solids book January 2008
Time Dependent Density Functional Theory of X-ray Absorption Spectroscopy of Alkaline-Earth Oxides journal May 2005
Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra journal March 2008
Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K -edge X-ray Absorption Spectroscopy journal August 2015
Time dependent density functional theory of core electrons excitations journal May 2003
Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations journal March 2007
Model Order Reduction Algorithm for Estimating the Absorption Spectrum journal September 2017
Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator journal August 2014
Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator journal September 2014
Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states journal June 2015
Simulating X-ray Absorption Spectra with Linear-Response Density Cumulant Theory journal February 2019
Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules journal February 2012
Carbon X-ray absorption spectra of fluoroethenes and acetone: A study at the coupled cluster, density functional, and static-exchange levels of theory journal March 2013
Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes journal November 2012
Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states journal September 2014
Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function journal March 2013
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy journal May 2013
High resolution gas phase photoabsorption spectra of SiCl4 and Si(CH3)4 at the silicon l edges: characterization and assignment of resonances journal July 1987
Ultrafast transient absorption spectroscopy: principles and application to photosynthetic systems journal July 2009
Theoretical calculations of excited state absorption journal January 2000
Ab initio modeling of excited state absorption of polyenes journal January 2001
Rabi Oscillations and Few-Level Approximations in Time-Dependent Density Functional Theory journal June 2009
Coherent control and time-dependent density functional theory: Towards creation of wave packets by ultrashort laser pulses journal February 2012
Adiabatic time-dependent density functional methods for excited state properties journal October 2002
Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory journal November 2013
Time-Dependent Density Functional Theory journal June 2004
First-Principles Simulations of X-ray Transient Absorption for Probing Attosecond Electron Dynamics journal May 2020
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics journal March 2019
Electron and Hole Dynamics in Dye-Sensitized Solar Cells: Influencing Factors and Systematic Trends journal April 2010
Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO journal October 2011
Importance of Correctly Describing Charge-Transfer Excitations for Understanding the Chemical Effect in SERS journal August 2012
Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory journal April 2009
Ultrafast electronic excitations of small sodium clusters and the onset of electron thermalization journal January 2009
“Watching” Polaron Pair Formation from First-Principles Electron–Nuclear Dynamics journal September 2016
Generation of Optical Harmonics journal August 1961
Attosecond Pulse Trains Using High–Order Harmonics journal August 1996
Plasma perspective on strong field multiphoton ionization journal September 1993
Theory of high-harmonic generation by low-frequency laser fields journal March 1994
Time-dependent density-functional theory/localized density matrix method for dynamic hyperpolarizability journal June 2007
Hyperpolarizability: Calibration of theoretical methods for chloroform, water, acetonitrile, and p-nitroaniline journal December 2006
Spectral and temporal structures of high-order harmonic generation of Na in intense mid-ir laser fields journal June 2001
On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham journal October 2011
Enhancing and controlling single-atom high-harmonic generation spectra: a time-dependent density-functional scheme journal August 2015
Controlling the high frequency response of H 2 by ultra-short tailored laser pulses: A time-dependent configuration interaction study journal January 2016
Multidimensional Attosecond Resonant X-Ray Spectroscopy of Molecules: Lessons from the Optical Regime journal April 2013
Multidimensional resonant nonlinear spectroscopy with coherent broadband x-ray pulses journal March 2016
Linear and nonlinear frequency- and time-domain spectroscopy with multiple frequency combs journal September 2017
Phase Cycling RT-TDDFT Simulation Protocol for Nonlinear XUV and X-ray Molecular Spectroscopy journal February 2018
Attosecond X-ray Diffraction Triggered by Core or Valence Ionization of a Dipeptide journal December 2017
Resonant X-ray Sum-Frequency-Generation Spectroscopy of K-Edges in Acetyl Fluoride journal October 2019
Near-Edge X-ray Absorption Fine Structure Spectroscopy of Heteroatomic Core-Hole States as a Probe for Nearly Indistinguishable Chemical Environments journal December 2019
Molecular‐Orbital Theory of Diamagnetism. I. An Approximate LCAO Scheme journal July 1962
Calculation of magnetic susceptibilities of diatomic molecules journal September 1962
On Pople's Molecular‐Orbital Theory of Diamagnetism journal December 1962
Reply to Letter by H. F. Hameka journal December 1962
Non-perturbative magnetic phenomena in closed-shell paramagnetic molecules journal January 2009
Generalized Hartree–Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions journal November 2018
Molecular Light Scattering and Optical Activity book August 2009
Structure/Chiroptics Relationships of Planar Chiral and Helical Molecules journal August 1998
Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory journal March 2000
Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory journal December 2002
Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra journal April 2003
Determination of absolute configuration using ab initio calculation of optical rotation journal January 2003
Coupled cluster calculations of optical rotatory dispersion of ( S )-methyloxirane journal August 2004
Ab initio calculation of molecular chiroptical properties journal December 2005
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations journal December 2011
X-ray circular dichroism signals: a unique probe of local molecular chirality journal January 2017
Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations journal January 2001
Electronic circular dichroism spectra from the complex polarization propagator journal April 2007
Coupled cluster response functions revisited journal May 1997
Theories of Optical Rotatory Power journal October 1937
Ab initio determinations of magnetic circular dichroism journal January 1999
Complex polarization propagator calculations of magnetic circular dichroism spectra journal March 2008
Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory journal December 2007
The A and B Terms of Magnetic Circular Dichroism Revisited journal October 2008
Formulation of magnetically perturbed time-dependent density functional theory journal October 2007
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B terms journal April 2008
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms journal June 2008
Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method journal April 2002
Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections journal October 2005
First-principles calculations of magnetic circular dichroism spectra journal March 2008
Magnetic circular dichroism of UCl 6 − in the ligand-to-metal charge-transfer spectral region journal January 2017
Gauge-origin independent magneto-optical activity within coupled cluster response theory journal September 2000
Gauge-Origin-Independent Coupled Cluster Singles and Doubles Calculation of Magnetic Circular Dichroism of Azabenzenes and Phosphabenzene Using London Orbitals † journal November 2007
Calculation of Verdet constants with time-dependent density functional theory: Implementation and results for small molecules journal February 2005
Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree−Fock and Kohn−Sham Response Theories journal July 2009
An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field journal April 2019
The consequences of improperly describing oscillator strengths beyond the electric dipole approximation journal December 2015
Gauge Invariance of the Hartree‐Fock Approximation journal April 1965
Gauge invariance, current conservation, and GIAO's journal February 1973
Electron-Correlated Approaches for the Calculation of NMR Chemical Shifts book January 2003
Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules journal February 1982
Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities journal January 1980
Théorie quantique des courants interatomiques dans les combinaisons aromatiques journal January 1937
Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility journal June 1972
Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations journal November 1990
Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation journal June 2000
Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory journal July 2006
Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals journal April 2008
Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants journal January 1999
Many-body effects in molecular photoionization in intense laser fields; time-dependent Hartree–Fock simulations journal January 2004
Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential journal November 2014
Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory journal September 2016
Absorbing boundaries for wave propagation problems journal April 1986
Complex absorbing potentials journal June 2004
Long-time solution of the time-dependent Schrödinger equation for an atom in an electromagnetic field using complex coordinate contours journal December 2009
Infinite-range exterior complex scaling as a perfect absorber in time-dependent problems journal May 2010
Exterior complex scaling method in time-dependent density-functional theory: Multiphoton ionization and high-order-harmonic generation of Ar atoms journal May 2013
A split-domain algorithm for time-dependent multi-electron wave functions journal March 1999
Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory journal June 2012
Ionization and dissociation using B-splines: photoionization of the hydrogen molecule journal August 1999
Extracting continuum information from Ψ ( t ) in time-dependent wave-packet calculations journal December 2007
Non-Hermitian Quantum Mechanics book May 2011
Angle-dependent strong-field ionization of halomethanes journal November 2019
Non-perturbative calculation of molecular magnetic properties within current-density functional theory journal January 2014
Kohn–Sham energy decomposition for molecules in a magnetic field journal May 2018
Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection journal August 2017
Real-Time Time-Dependent Nuclear−Electronic Orbital Approach: Dynamics beyond the Born–Oppenheimer Approximation journal April 2020
Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear–Electronic Orbital Method journal April 2020
Simulating physics with computers journal June 1982
Universal Quantum Simulators journal August 1996

Similar Records

Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems
Journal Article · Thu Sep 03 00:00:00 EDT 2020 · Journal of Chemical Physics · OSTI ID:1674946
+1 more
Electron dynamics in extended systems within real-time time-dependent density-functional theory
Journal Article · Wed Sep 28 00:00:00 EDT 2022 · MRS communications · OSTI ID:1674946
+10 more
Machine learning a molecular Hamiltonian for predicting electron dynamics
Journal Article · Tue Oct 06 00:00:00 EDT 2020 · International Journal of Dynamics and Control · OSTI ID:1674946

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
time dependant density functional theory
wave function
electron density
approximation
Hamiltonians