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|
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|
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|
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|
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|
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Real-time time-dependent electronic structure theory: Real-time electronic structure theory
- Goings, Joshua J.; Lestrange, Patrick J.; Li, Xiaosong
-
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1
https://doi.org/10.1002/wcms.1341
|
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|
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|
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|
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Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations
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Density-functional exchange-energy approximation with correct asymptotic behavior
|
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|
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|
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|
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|
August 1998 |
Proton-Coupled Electron Transfer
|
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|
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Understanding the Surface Hopping View of Electronic Transitions and Decoherence
|
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Guided Gaussian Wave Packets
|
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|
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Proton-Coupled Electron Transfer: Moving Together and Charging Forward
|
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|
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Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework
|
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|
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|
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|
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|
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|
September 2014 |
Ab initio time-resolved density functional theory for lifetimes of excited adsorbate states at metal surfaces
|
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|
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Ab initio Ehrenfest dynamics
|
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Recent Progress in Surface Hopping: 2011–2015
|
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|
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Time‐dependent approach to semiclassical dynamics
|
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|
February 1975 |
Electron Dynamics upon Ionization of Polyatomic Molecules: Coupling to Quantum Nuclear Motion and Decoherence
|
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|
February 2017 |
Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
|
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|
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A time-dependent Hartree–Fock approach for studying the electronic optical response of molecules in intense fields
|
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|
January 2005 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
|
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|
January 1988 |
Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics
|
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|
June 2000 |
Coherent singlet fission activated by symmetry breaking
|
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|
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Excited-State Intramolecular Proton Transfer: A Survey of TDDFT and RI-CC2 Excited-State Potential Energy Surfaces
|
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|
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Quantum decoherence dynamics of divacancy spins in silicon carbide
|
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|
September 2016 |
Multicomponent equation-of-motion coupled cluster singles and doubles: Theory and calculation of excitation energies for positronium hydride
|
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|
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Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies
|
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|
March 2018 |
Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics
|
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|
March 2009 |
Explicit Dynamical Electron−Proton Correlation in the Nuclear−Electronic Orbital Framework
|
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|
August 2006 |
Can Quantized Vibrational Effects Be Obtained from Ehrenfest Mixed Quantum-Classical Dynamics?
|
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|
November 2016 |
Dynamics of excited-state proton transfer systems via time-resolved photoelectron spectroscopy
|
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|
February 2001 |
Multilayer formulation of the multiconfiguration time-dependent Hartree theory
|
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|
July 2003 |
The mean-field theory of nuclear structure and dynamics
|
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|
October 1982 |
Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries
|
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|
July 2017 |
Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations
|
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|
October 2003 |
Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H + with D 2
|
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|
July 1971 |
Theoretical Studies of Excited State Proton Transfer in Small Model Systems
|
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|
June 2000 |
Molecular dynamics with electronic transitions
|
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|
July 1990 |
Lessons from nature about solar light harvesting
|
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|
September 2011 |
Alternative formulation of many-body perturbation theory for electron–proton correlation
|
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|
March 2005 |
The Chronus Quantum software package
|
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|
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