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April 1977 |
Three-dimensional time-dependent Hartree-Fock calculations: Application to + collisions
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May 1978 |
Time-Dependent Hartree-Fock Fusion Calculations for + and + Collisions
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January 1980 |
Mean-Field Approximation to + He Scattering
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July 1981 |
Time-dependent Hartree-Fock theory of charge exchange: Application to + He
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June 1982 |
The multi-configurational time-dependent Hartree approach
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January 1990 |
Time-dependent many-electron approach to slow ion-atom collisions: The coupling of electronic and nuclear motions
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July 1994 |
Time-dependent local-density approximation in real time
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August 1996 |
Optical response of small carbon clusters
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November 1997 |
Time-dependent local-density approximation in real time: Application to conjugated molecules
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January 1999 |
Real-space, real-time method for the dielectric function
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September 2000 |
octopus: a tool for the application of time-dependent density functional theory
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September 2006 |
Real-time time-dependent density functional theory approach for frequency-dependent nonlinear optical response in photonic molecules
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October 2007 |
Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
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journal
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April 2007 |
Dynamics of molecules in strong oscillating electric fields using time-dependent Hartree–Fock theory
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March 2008 |
Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores
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April 2011 |
Plasmon resonances in linear noble-metal chains
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November 2012 |
Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2
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June 2015 |
Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation
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January 2018 |
Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory
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November 2016 |
Electronic stopping power from time-dependent density-functional theory in Gaussian basis
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August 2018 |
Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations
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December 2012 |
Time-dependent density-functional theory in massively parallel computer architectures: the octopus project
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May 2012 |
Combining Linear-Scaling DFT with Subsystem DFT in Born–Oppenheimer and Ehrenfest Molecular Dynamics Simulations: From Molecules to a Virus in Solution
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June 2016 |
Time-dependent density-functional theory in the projector augmented-wave method
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June 2008 |
Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields
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August 2013 |
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics
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June 2013 |
Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics. II. Extended formulation and numerical analysis
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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
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February 2015 |
Time-Dependent Complete Active Space Embedded in a Polarizable Force Field
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January 2019 |
Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide
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August 2005 |
Electronic optical response of molecules in intense fields: Comparison of TD-HF, TD-CIS, and TD-CIS(D) approaches
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June 2007 |
TD-CI Simulation of the Electronic Optical Response of Molecules in Intense Fields: Comparison of RPA, CIS, CIS(D), and EOM-CCSD
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May 2011 |
Emergence of Excited-State Plasmon Modes in Linear Hydrogen Chains from Time-Dependent Quantum Mechanical Methods
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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
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May 2012 |
Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties
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July 2017 |
The role of the CI expansion length in time-dependent studies
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January 2018 |
Ultrafast charge migration by electron correlation
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July 1999 |
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Tracing Ultrafast Interatomic Electronic Decay Processes in Real Time and Space
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February 2007 |
Tracing molecular electronic excitation dynamics in real time and space
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April 2010 |
Ultrafast correlation-driven electron dynamics
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June 2014 |
A general approach for the calculation and characterization of x-ray absorption spectra
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October 2018 |
Explicitly time-dependent coupled cluster singles doubles calculations of laser-driven many-electron dynamics
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February 2011 |
Time-dependent coupled-cluster method for atomic nuclei
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July 2012 |
Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory
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June 2017 |
Communication: Time-dependent optimized coupled-cluster method for multielectron dynamics
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February 2018 |
Numerical stability of time-dependent coupled-cluster methods for many-electron dynamics in intense laser pulses
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February 2020 |
A general time-domain formulation of equation-of-motion coupled-cluster theory for linear spectroscopy
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November 2019 |
Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster
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October 2019 |
e T 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods
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May 2020 |
Time-dependent coupled-cluster theory for ultrafast transient-absorption spectroscopy
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August 2020 |
Time-dependent occupation numbers in reduced-density-matrix-functional theory: Application to an interacting Landau-Zener model
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May 2011 |
Time-dependent natural orbitals and occupation numbers
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October 2010 |
N -representability-driven reconstruction of the two-electron reduced-density matrix for a real-time time-dependent electronic structure method
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December 2014 |
Density‐matrix propagation driven by semiclassical correlation
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February 2016 |
Challenges in truncating the hierarchy of time-dependent reduced density matrices equations
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June 2012 |
Propagating two-particle reduced density matrices without wave functions
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February 2015 |
Structure of Fermion Density Matrices
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July 1963 |
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March 1946 |
Une méthode d'étude des corrélations dans les fluides quantiques en équilibre
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August 1957 |
Ab initio non-relativistic spin dynamics
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Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation
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Real time propagation of the exact two component time-dependent density functional theory
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September 2016 |
Electron dynamics in strongly excited sodium clusters: a density-functional study with self-interaction correction
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May 1998 |
Optical response of small silver clusters
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November 1999 |
Can optical spectroscopy directly elucidate the ground state of C20?
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February 2002 |
Time-Dependent Density-Functional Approach for Biological Chromophores: The Case of the Green Fluorescent Protein
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June 2003 |
Optical Absorption of the Blue Fluorescent Protein: A First-Principles Study
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September 2005 |
A Numerical Simulation of Nonadiabatic Electron Excitation in the Strong Field Regime: Linear Polyenes
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June 2005 |
Modeling the doubly excited state with time-dependent Hartree–Fock and density functional theories
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November 2008 |
Singlet−Triplet Transitions in Real-Time Time-Dependent Hartree−Fock/Density Functional Theory
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August 2009 |
Oscillator strength distribution of in the time-dependent density functional theory
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November 2009 |
Structure, electronic, and optical properties of TiO 2 atomic clusters: An ab initio study
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December 2011 |
Visible Light Absorption of N-Doped TiO 2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations
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October 2011 |
Simulating Pump-Probe Photoelectron and Absorption Spectroscopy on the Attosecond Timescale with Time-Dependent Density Functional Theory
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March 2013 |
Optical Absorption and Band Gap Reduction in (Fe 1– x Cr x ) 2 O 3 Solid Solutions: A First-Principles Study
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November 2013 |
Two-electron Rabi oscillations in real-time time-dependent density-functional theory
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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
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February 2015 |
Excited State Absorption from Real-Time Time-Dependent Density Functional Theory
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August 2015 |
Excited-State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine
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March 2016 |
A First-Principles Time-Dependent Density Functional Theory Framework for Spin and Time-Resolved Angular-Resolved Photoelectron Spectroscopy in Periodic Systems
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Application of the time-dependent local density approximation to optical activity
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August 1999 |
Towards a gauge invariant method for molecular chiroptical properties in TDDFT
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Magnetic circular dichroism in real-time time-dependent density functional theory
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April 2011 |
An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra
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June 2016 |
Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy
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April 2016 |
Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals
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October 2019 |
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
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August 2012 |
X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
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X-ray absorption resonances near L 2,3 -edges from real-time propagation of the Dirac–Kohn–Sham density matrix
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January 2015 |
Modeling L 2,3 -Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory
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March 2018 |
An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory
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February 2013 |
Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties
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November 2016 |
Strong-field ionization dynamics of a model molecule
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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
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December 2004 |
Strong-field ionization in time-dependent density functional theory
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November 2008 |
Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory
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September 2009 |
Two-photon ionization of helium studied with the multiconfigurational time-dependent Hartree–Fock method
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February 2011 |
Time-dependent restricted-active-space configuration-interaction method for the photoionization of many-electron atoms
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journal
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November 2012 |
Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
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September 2013 |
Time-dependent generalized-active-space configuration-interaction approach to photoionization dynamics of atoms and molecules
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journal
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December 2014 |
Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential
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May 2014 |
Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential
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journal
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May 2015 |
Angular Dependence of Ionization by Circularly Polarized Light Calculated with Time-Dependent Configuration Interaction with an Absorbing Potential
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journal
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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
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journal
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December 2017 |
Magnetization Dynamics from Time-Dependent Noncollinear Spin Density Functional Theory Calculations
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July 2015 |
Optimal control of laser-induced spin–orbit mediated ultrafast demagnetization
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January 2016 |
A method for ab initio nonlinear electron-density evolution
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February 2001 |
Ab initio electrical conductance of a molecular wire
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December 2002 |
Ab initio study of the alternating current impedance of a molecular junction
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February 2004 |
Time-dependent density functional theory with ultrasoft pseudopotentials: Real-time electron propagation across a molecular junction
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January 2006 |
Molecular conduction: Do time-dependent simulations tell you more than the Landauer approach?
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June 2006 |
State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions
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June 2014 |
Driven Liouville von Neumann Approach for Time-Dependent Electronic Transport Calculations in a Nonorthogonal Basis-Set Representation
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July 2016 |
Driven Liouville von Neumann Equation in Lindblad Form
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February 2016 |
Indirect but Efficient: Laser-Excited Electrons Can Drive Ultrafast Polarization Switching in Ferroelectric Materials
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June 2019 |
Laser-Controlled Dissociation of C 2 H 2 2+ : Ehrenfest Dynamics Using Time-Dependent Density Functional Theory
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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
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journal
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May 2010 |
Optimization schemes for selective molecular cleavage with tailored ultrashort laser pulses
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November 2011 |
Controlling the Dynamics of Many-Electron Systems from First Principles: A Combination of Optimal Control and Time-Dependent Density-Functional Theory
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journal
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October 2012 |
Time-Dependent Many-Electron Treatment of Electronic Energy and Charge Transfer in Atomic Collisions
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journal
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September 1999 |
Ab initio time-resolved density functional theory for lifetimes of excited adsorbate states at metal surfaces
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journal
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May 2007 |
Ehrenfest dynamics with a time-dependent density-functional-theory calculation of lifetimes and resonant widths of charge-transfer states of near an aluminum cluster surface
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August 2009 |
Ultrafast Coherent Electron–Hole Separation Dynamics in a Fullerene Derivative
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April 2011 |
Mechanisms of bridge-mediated electron transfer: A TDDFT electronic dynamics study
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December 2012 |
Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation
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September 2012 |
Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative
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February 2013 |
Dynamics of Charge-Transfer Processes with Time-Dependent Density Functional Theory
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February 2013 |
Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system
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March 2013 |
From charge-transfer to a charge-separated state: a perspective from the real-time TDDFT excitonic dynamics
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January 2014 |
Coherent ultrafast charge transfer in an organic photovoltaic blend
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May 2014 |
Quantum coherent plasmon in silver nanowires: A real-time TDDFT study
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June 2014 |
Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays
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March 2015 |
Electron dynamics with real-time time-dependent density functional theory
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February 2016 |
Real-Time Quantum Dynamics Reveals Complex, Many-Body Interactions in Solvated Nanodroplets
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March 2016 |
Molecular Vibration Induced Plasmon Decay
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July 2017 |
Parameter-free driven Liouville-von Neumann approach for time-dependent electronic transport simulations in open quantum systems
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March 2017 |
Real-Time TDDFT Investigation of Optical Absorption in Gold Nanowires
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May 2019 |
Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field
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October 2017 |
Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework
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April 2014 |
Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model
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February 2012 |
Equation of Motion for the Solvent Polarization Apparent Charges in the Polarizable Continuum Model: Application to Real-Time TDDFT
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December 2014 |
Time-dependent non-equilibrium dielectric response in QM/continuum approaches
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January 2015 |
Equation of motion for the solvent polarization apparent charges in the polarizable continuum model: Application to time-dependent CI
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February 2017 |
Accelerating Realtime TDDFT with Block-Orthogonalized Manby–Miller Embedding Theory
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August 2017 |
Time-dependent density-functional theory for open systems
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May 2007 |
Open-system electronic dynamics and thermalized electronic structure
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January 2011 |
First-principles Liouville-von Neumann equation for open systems and its applications
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December 2011 |
Remarks on time-dependent [current]-density functional theory for open quantum systems
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January 2013 |
How electronic dynamics with Pauli exclusion produces Fermi-Dirac statistics
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April 2015 |
Nonradiative Relaxation in Real-Time Electronic Dynamics OSCF2: Organolead Triiodide Perovskite
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August 2016 |
Time-dependent Kohn-Sham approach to quantum electrodynamics
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October 2011 |
Time-Dependent Density Functional Theory for Many-Electron Systems Interacting with Cavity Photons
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June 2013 |
Quantum-electrodynamical density-functional theory: Bridging quantum optics and electronic-structure theory
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July 2014 |
Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory
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August 2015 |
Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space
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December 2015 |
Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry
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March 2017 |
Modeling molecule-plasmon interactions using quantized radiation fields within time-dependent electronic structure theory
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Mixed quantum–classical dynamics
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Solving the time-dependent Schrödinger equation for nuclear motion in one step: direct dynamics of non-adiabatic systems
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Nonadiabatic Quantum Chemistry—Past, Present, and Future
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November 2011 |
Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments
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Ab Initio Nonadiabatic Quantum Molecular Dynamics
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Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction
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January 1964 |
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Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H + with D 2
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Multi-Electronic-State Molecular Dynamics: A Wave Function Approach with Applications
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Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
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The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets
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Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory
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Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics
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A new approach to decoherence and momentum rescaling in the surface hopping algorithm
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Surface hopping with Ehrenfest excited potential
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Communication: GAIMS—Generalized Ab Initio Multiple Spawning for both internal conversion and intersystem crossing processes
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Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions
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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
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Nonadiabatic dynamics with trajectory surface hopping method: Dynamics with surface hopping
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SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings
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Generalized trajectory surface-hopping method for internal conversion and intersystem crossing
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Surface Hopping by Consensus
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Understanding the Surface Hopping View of Electronic Transitions and Decoherence
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Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores
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Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics
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Photoinduced electron dynamics at the chromophore–semiconductor interface: A time-domain ab initio perspective
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Real-Time Ab Initio Simulations of Excited Carrier Dynamics in Carbon Nanotubes
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Time-Dependent Density-Functional Studies of the D 2 Coulomb Explosion †
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Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics
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Ab initio two-component Ehrenfest dynamics
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Nonadiabatic Quantum Molecular Dynamics in Dense Manifolds of Electronic States
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Comparison of surface hopping and mean field approaches for model proton transfer reactions
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Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics
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Detailed Balance in Ehrenfest Mixed Quantum-Classical Dynamics
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Algorithmic decoherence time for decay-of-mixing non–Born–Oppenheimer dynamics
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Coherence penalty functional: A simple method for adding decoherence in Ehrenfest dynamics
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Ehrenfest and classical path dynamics with decoherence and detailed balance
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Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules
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Time-dependent density functional theory: Past, present, and future
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Time-Dependent Density-Functional Theory
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The calculations of excited-state properties with Time-Dependent Density Functional Theory
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Perspective: Fundamental aspects of time-dependent density functional theory
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Charge transfer in time-dependent density functional theory
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Mapping from Densities to Potentials in Time-Dependent Density-Functional Theory
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Time-dependent density functional theory within the Tamm–Dancoff approximation
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Propagators for the time-dependent Kohn–Sham equations
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Critical Examination of Explicitly Time-Dependent Density Functional Theory for Coherent Control of Dipole Switching
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The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory
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Control and analysis of single-determinant electron dynamics
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Peak-Shifting in Real-Time Time-Dependent Density Functional Theory
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Time-Resolved Spectroscopy in Time-Dependent Density Functional Theory: An Exact Condition
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Studies of spuriously shifting resonances in time-dependent density functional theory
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Nonlinear phenomena in time-dependent density-functional theory: What Rabi oscillations can teach us
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Identification and Resolution of Unphysical Multielectron Excitations in the Real-Time Time-Dependent Kohn-Sham Formulation
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Charge transfer in time-dependent density-functional theory: Insights from the asymmetric Hubbard dimer
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Time-Dependent Optimized Effective Potential
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Memory in Time-Dependent Density Functional Theory
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Global fixed-point proof of time-dependent density-functional theory
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Domains of time-dependent density-potential mappings
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Density-potential mappings in quantum dynamics
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Analytic density functionals with initial-state dependence and memory
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Many-body quantum dynamics from the density
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Existence, uniqueness, and construction of the density-potential mapping in time-dependent density-functional theory
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Mapping from current densities to vector potentials in time-dependent current density functional theory
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A unified approach to the density-potential mapping in a family of time-dependent density functional theories
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Current densities in density-functional theory
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Density-Matrix Coupled Time-Dependent Exchange-Correlation Functional Approximations
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Time-dependent density functional theory beyond Kohn–Sham Slater determinants
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Center of Mass and Relative Motion in Time Dependent Density Functional Theory
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Propagation of initially excited states in time-dependent density-functional theory
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The influence of initial conditions on charge transfer dynamics
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On the determination of excitation energies using density functional theory
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Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction
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Simultaneous benchmarking of ground- and excited-state properties with long-range-corrected density functional theory
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Extensive TD-DFT Benchmark: Singlet-Excited States of Organic Molecules
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On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies
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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
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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
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Oscillator Strength: How Does TDDFT Compare to EOM-CCSD?
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Benchmarking the performance of time-dependent density functional methods
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Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution
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Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds
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Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn–Sham theory
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Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
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Time dependent density functional theory study of charge-transfer and intramolecular electronic excitations in acetone–water systems
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Simple Methods To Reduce Charge-Transfer Contamination in Time-Dependent Density-Functional Calculations of Clusters and Liquids
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The merits of the frozen-density embedding scheme to model solvatochromic shifts
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The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules
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A long-range-corrected time-dependent density functional theory
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Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions
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Optimum Exchange for Calculation of Excitation Energies and Hyperpolarizabilities of Organic Electro-optic Chromophores
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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
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A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory
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Improving Rydberg Excitations within Time-Dependent Density Functional Theory with Generalized Gradient Approximations: The Exchange-Enhancement-for-Large-Gradient Scheme
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Vibronic coupling and double excitations in linear response time-dependent density functional calculations: Dipole-allowed states of N2
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A dressed TDDFT treatment of the 21Ag states of butadiene and hexatriene
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Conical intersections and double excitations in time-dependent density functional theory
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Reference Energies for Double Excitations
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Time-dependent density functional theory calculations of the spectroscopy of core electrons
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Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements
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Modeling L 2,3 -edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory
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Quantum dynamics simulations: combining path integral nuclear dynamics and real-time TDDFT
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Multidomain decomposition approach to time-dependent density functional calculations
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Multidomain decomposition approach to large-scale electronic structure calculations
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Accelerated pseudospectral basis in density functional calculations
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All-electron time-dependent density functional theory with finite elements: Time-propagation approach
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Real time time-dependent density functional theory using higher order finite-element methods
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Propagation of maximally localized Wannier functions in real-time TDDFT
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Transition Dipole Moments of the Q y Band in Photosynthetic Pigments
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Time dependent density functional theory of core electrons excitations
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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
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Model Order Reduction Algorithm for Estimating the Absorption Spectrum
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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
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Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
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September 2014 |
Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states
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Simulating X-ray Absorption Spectra with Linear-Response Density Cumulant Theory
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Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules
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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
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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
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Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
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Theoretical calculations of excited state absorption
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Ab initio modeling of excited state absorption of polyenes
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January 2001 |
Rabi Oscillations and Few-Level Approximations in Time-Dependent Density Functional Theory
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June 2009 |
Coherent control and time-dependent density functional theory: Towards creation of wave packets by ultrashort laser pulses
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February 2012 |
Adiabatic time-dependent density functional methods for excited state properties
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October 2002 |
Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory
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November 2013 |
Time-Dependent Density Functional Theory
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June 2004 |
First-Principles Simulations of X-ray Transient Absorption for Probing Attosecond Electron Dynamics
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May 2020 |
A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics
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March 2019 |
Electron and Hole Dynamics in Dye-Sensitized Solar Cells: Influencing Factors and Systematic Trends
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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
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journal
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October 2011 |
Importance of Correctly Describing Charge-Transfer Excitations for Understanding the Chemical Effect in SERS
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August 2012 |
Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory
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April 2009 |
Ultrafast electronic excitations of small sodium clusters and the onset of electron thermalization
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January 2009 |
“Watching” Polaron Pair Formation from First-Principles Electron–Nuclear Dynamics
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Generation of Optical Harmonics
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Attosecond Pulse Trains Using High–Order Harmonics
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Time-dependent density-functional theory/localized density matrix method for dynamic hyperpolarizability
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journal
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Hyperpolarizability: Calibration of theoretical methods for chloroform, water, acetonitrile, and p-nitroaniline
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December 2006 |
Spectral and temporal structures of high-order harmonic generation of Na in intense mid-ir laser fields
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June 2001 |
On the gauge invariance of nonperturbative electronic dynamics using the time-dependent Hartree-Fock and time-dependent Kohn-Sham
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October 2011 |
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August 2015 |
Controlling the high frequency response of H 2 by ultra-short tailored laser pulses: A time-dependent configuration interaction study
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January 2016 |
Multidimensional Attosecond Resonant X-Ray Spectroscopy of Molecules: Lessons from the Optical Regime
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April 2013 |
Multidimensional resonant nonlinear spectroscopy with coherent broadband x-ray pulses
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March 2016 |
Linear and nonlinear frequency- and time-domain spectroscopy with multiple frequency combs
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September 2017 |
Phase Cycling RT-TDDFT Simulation Protocol for Nonlinear XUV and X-ray Molecular Spectroscopy
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February 2018 |
Attosecond X-ray Diffraction Triggered by Core or Valence Ionization of a Dipeptide
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December 2017 |
Resonant X-ray Sum-Frequency-Generation Spectroscopy of K-Edges in Acetyl Fluoride
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journal
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October 2019 |
Near-Edge X-ray Absorption Fine Structure Spectroscopy of Heteroatomic Core-Hole States as a Probe for Nearly Indistinguishable Chemical Environments
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December 2019 |
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November 2018 |
Molecular Light Scattering and Optical Activity
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Structure/Chiroptics Relationships of Planar Chiral and Helical Molecules
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Circular Dichroism of Helicenes Investigated by Time-Dependent Density Functional Theory
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Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory
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Systematic Investigation of Modern Quantum Chemical Methods to Predict Electronic Circular Dichroism Spectra
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Determination of absolute configuration using ab initio calculation of optical rotation
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Coupled cluster calculations of optical rotatory dispersion of ( S )-methyloxirane
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Ab initio calculation of molecular chiroptical properties
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Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
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X-ray circular dichroism signals: a unique probe of local molecular chirality
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January 2017 |
Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations
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January 2001 |
Electronic circular dichroism spectra from the complex polarization propagator
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Coupled cluster response functions revisited
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Theories of Optical Rotatory Power
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Ab initio determinations of magnetic circular dichroism
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Complex polarization propagator calculations of magnetic circular dichroism spectra
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Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory
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December 2007 |
The A and B Terms of Magnetic Circular Dichroism Revisited
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October 2008 |
Formulation of magnetically perturbed time-dependent density functional theory
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October 2007 |
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism: Calculation of B terms
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April 2008 |
Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. II. Calculation of A terms
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June 2008 |
Relativistic effects on magnetic circular dichroism studied by GUHF/SECI method
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April 2002 |
Theoretical studies on magnetic circular dichroism by the finite perturbation method with relativistic corrections
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First-principles calculations of magnetic circular dichroism spectra
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March 2008 |
Magnetic circular dichroism of UCl 6 − in the ligand-to-metal charge-transfer spectral region
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Gauge-origin independent magneto-optical activity within coupled cluster response theory
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Gauge-Origin-Independent Coupled Cluster Singles and Doubles Calculation of Magnetic Circular Dichroism of Azabenzenes and Phosphabenzene Using London Orbitals †
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Calculation of Verdet constants with time-dependent density functional theory: Implementation and results for small molecules
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Gauge-Origin Independent Formulation and Implementation of Magneto-Optical Activity within Atomic-Orbital-Density Based Hartree−Fock and Kohn−Sham Response Theories
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An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field
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Theory of Magnetic Susceptibilities and NMR Chemical Shifts in Terms of Localized Quantities
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Théorie quantique des courants interatomiques dans les combinaisons aromatiques
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Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation
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Analyzing NMR shielding tensors calculated with two-component relativistic methods using spin-free localized molecular orbitals
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Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants
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Many-body effects in molecular photoionization in intense laser fields; time-dependent Hartree–Fock simulations
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Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential
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Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory
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Absorbing boundaries for wave propagation problems
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Complex absorbing potentials
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Long-time solution of the time-dependent Schrödinger equation for an atom in an electromagnetic field using complex coordinate contours
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Exterior complex scaling method in time-dependent density-functional theory: Multiphoton ionization and high-order-harmonic generation of Ar atoms
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A split-domain algorithm for time-dependent multi-electron wave functions
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Ab initio angle- and energy-resolved photoelectron spectroscopy with time-dependent density-functional theory
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Kohn–Sham energy decomposition for molecules in a magnetic field
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Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection
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Real-Time Time-Dependent Nuclear−Electronic Orbital Approach: Dynamics beyond the Born–Oppenheimer Approximation
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Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear–Electronic Orbital Method
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