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: Real-time electronic structure theory

Journal Article · · Wiley Interdisciplinary Reviews: Computational Molecular Science
DOI:https://doi.org/10.1002/wcms.1341· OSTI ID:1537634

Not provided.

Research Organization:
Univ. of Washington, Seattle, WA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0006863
OSTI ID:
1537634
Journal Information:
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1; ISSN 1759-0876
Publisher:
Wiley
Country of Publication:
United States
Language:
English

References (175)

Electron dynamics in strongly excited sodium clusters: a density-functional study with self-interaction correction journal May 1998
Strong-field ionization dynamics of a model H 2 molecule journal February 2002
Ionization and high-order harmonic generation in aligned benzene by a short intense circularly polarized laser pulse journal October 2003
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
Electronic optical response of molecules in intense fields: Comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches journal June 2007
Strong-field ionization in time-dependent density functional theory journal November 2008
Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory journal September 2013
Time-dependent density-functional theory of strong-field ionization of atoms by soft x rays journal September 2014
Two-electron Rabi oscillations in real-time time-dependent density-functional theory journal November 2014
Electron dynamics with real-time time-dependent density functional theory journal February 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
Simulating molecular conductance using real-time density functional theory journal October 2006
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
Time-Dependent Density-Functional Approach for Biological Chromophores: The Case of the Green Fluorescent Protein journal June 2003
Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework journal April 2014
Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation journal September 2012
Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model journal February 2012
Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative journal February 2013
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
Open-system electronic dynamics and thermalized electronic structure journal January 2011
How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics journal April 2015
Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2 journal June 2015
Nonradiative Relaxation in Real-Time Electronic Dynamics OSCF2: Organolead Triiodide Perovskite journal August 2016
Remarks on time-dependent [current]-density functional theory for open quantum systems journal January 2013
Time-dependent density-functional theory for open systems journal May 2007
First-principles Liouville-von Neumann equation for open systems and its applications journal December 2011
Magnetic circular dichroism in real-time time-dependent density functional theory journal April 2011
An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory journal February 2013
Simulating Pump-Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory journal March 2013
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
Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules journal October 2007
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
An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra journal June 2016
Towards a gauge invariant method for molecular chiroptical properties in TDDFT journal January 2009
Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores journal April 2011
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption journal August 2012
Excited State Absorption from Real-Time Time-Dependent Density Functional Theory journal August 2015
X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory journal January 2015
A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems journal December 2016
Real-Time Quantum Dynamics Reveals Complex, Many-Body Interactions in Solvated Nanodroplets journal March 2016
Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory journal February 2013
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
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
Quantum coherent plasmon in silver nanowires: A real-time TDDFT study journal June 2014
Coherent ultrafast charge transfer in an organic photovoltaic blend journal May 2014
Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays journal March 2015
Molecular Vibration Induced Plasmon Decay journal July 2017
Using time-dependent density functional theory in real time for calculating electronic transport journal January 2016
Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems journal March 2017
Ab initio non-relativistic spin dynamics journal December 2014
Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations journal July 2015
Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation journal February 2015
X-ray absorption resonances near L 2,3 -edges from real-time propagation of the Dirac–Kohn–Sham density matrix journal January 2015
Real time propagation of the exact two component time-dependent density functional theory journal September 2016
Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties journal November 2016
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 configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide journal August 2005
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
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 restricted-active-space configuration-interaction method for the photoionization of many-electron atoms journal November 2012
Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules journal December 2014
Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential journal February 2017
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
Tracing molecular electronic excitation dynamics in real time and space journal April 2010
Ultrafast correlation-driven electron dynamics journal June 2014
Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics journal February 2011
Ab initio quantum dynamics using coupled-cluster journal May 2012
Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory journal November 2016
Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory journal June 2017
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
A history of Runge-Kutta methods journal March 1996
On the exponential solution of differential equations for a linear operator journal November 1954
Propagators for the time-dependent Kohn–Sham equations journal August 2004
A time-dependent Hartree–Fock approach for studying the electronic optical response of molecules in intense fields journal January 2005
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 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
Three-dimensional time-dependent Hartree-Fock calculations of O 16 + O 16 and Ca 40 + Ca 40 fusion cross sections journal May 1978
Time-dependent quantum-mechanical methods for molecular dynamics journal April 1988
Application of the imaginary time step method to the solution of the static Hartree-Fock problem journal June 1980
A random‐walk simulation of the Schrödinger equation: H + 3 journal August 1975
Quantum chemistry by random walk. H 2 P , H + 3 D 3 h 1 A1 , H 2 3 Σ + u , H 4 1 Σ + g , Be 1 S journal November 1976
Quantum chemistry by random walk: Higher accuracy journal October 1980
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations journal December 2011
Time‐dependent self‐consistent field (TDSCF) approximation for a reaction coordinate coupled to a harmonic bath: Single and multiple configuration treatments journal November 1987
Multiconfiguration time-dependent self-consistent field approximation for curve crossing in presence of a bath. A fast fourier transform study journal December 1988
The multi-configurational time-dependent Hartree approach journal January 1990
Time-dependent local-density approximation in real time journal August 1996
Optical response of small carbon clusters journal November 1997
Real-space, real-time method for the dielectric function journal September 2000
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
Note on Exchange Phenomena in the Thomas Atom journal July 1930
A variational solution of the time-dependent Schrodinger equation journal January 1964
On the equivalence of time-dependent variational principles journal September 1988
On the Dirac–Frenkel/McLachlan variational principle journal March 2000
Application of compressed sensing to the simulation of atomic systems journal August 2012
Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants journal July 2016
The Wiener (Root Mean Square) Error Criterion in Filter Design and Prediction journal April 1946
The Fitting of Time-Series Models
  • Durbin, J.
  • Revue de l'Institut International de Statistique / Review of the International Statistical Institute, Vol. 28, Issue 3 https://doi.org/10.2307/1401322
journal January 1960
Open-Ended Recursive Approach for the Calculation of Multiphoton Absorption Matrix Elements journal February 2015
Five-Photon Absorption and Selective Enhancement of Multiphoton Absorption Processes journal May 2015
Molecular response properties from explicitly time-dependent configuration interaction methods journal July 2007
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
Enhancing and controlling single-atom high-harmonic generation spectra: a time-dependent density-functional scheme journal August 2015
Spectral and temporal structures of high-order harmonic generation of Na in intense mid-ir laser fields journal June 2001
Computation of high-harmonic generation spectra of the hydrogen molecule using time-dependent configuration-interaction journal November 2015
Controlling the high frequency response of H 2 by ultra-short tailored laser pulses: A time-dependent configuration interaction study journal January 2016
Spatial Variation of Currents and Fields Due to Localized Scatterers in Metallic Conduction journal July 1957
Generalized many-channel conductance formula with application to small rings journal May 1985
Embedded Mean-Field Theory with Block-Orthogonalized Partitioning journal March 2017
On the Derivation of the Dispersion Formula for Nuclear Reactions journal October 1939
Reflection-free complex absorbing potentials journal April 1995
Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential journal May 2014
Implementation of the time-dependent configuration-interaction singles method for atomic strong-field processes journal August 2010
Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential journal May 2015
Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory journal September 2009
Comparison of quantum and semiclassical radiation theories with application to the beam maser journal January 1963
Manipulating molecules with quantum light journal March 2017
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy journal November 2012
The consequences of improperly describing oscillator strengths beyond the electric dipole approximation journal December 2015
Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation journal June 2015
Théorie quantique des courants interatomiques dans les combinaisons aromatiques journal January 1937
Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory journal July 2006
Calculation of static and dynamic linear magnetic response in approximate time-dependent density functional theory journal January 2007
A density matrix-based quasienergy formulation of the Kohn–Sham density functional response theory using perturbation- and time-dependent basis sets journal December 2008
Analytic calculations of nonlinear mixed electric and magnetic frequency-dependent molecular properties using London atomic orbitals: Buckingham birefringence journal January 2009
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
Optimal control of laser-induced spin–orbit mediated ultrafast demagnetization journal January 2016
Control and analysis of single-determinant electron dynamics journal May 2012
Rabi Oscillations and Few-Level Approximations in Time-Dependent Density Functional Theory journal June 2009
Nonlinear phenomena in time-dependent density-functional theory: What Rabi oscillations can teach us journal August 2011
Critical Examination of Explicitly Time-Dependent Density Functional Theory for Coherent Control of Dipole Switching journal July 2011
Coherent control and time-dependent density functional theory: Towards creation of wave packets by ultrashort laser pulses journal February 2012
The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory journal February 2012
Time-Resolved Spectroscopy in Time-Dependent Density Functional Theory: An Exact Condition journal May 2015
Peak-Shifting in Real-Time Time-Dependent Density Functional Theory journal September 2015

Similar Records

Real-Time Time-Dependent Electronic Structure Theory
Journal Article · Wed Aug 19 00:00:00 EDT 2020 · Chemical Reviews · OSTI ID:1537634

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra
Journal Article · Wed Jun 15 00:00:00 EDT 2016 · Journal of Chemical Physics · OSTI ID:1537634

Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field
Journal Article · Tue Oct 10 00:00:00 EDT 2017 · Journal of Physical Chemistry Letters · OSTI ID:1537634