Fundamentals of Time-Resolved Charge-Transfer in Time-Dependent Density Functional Theory (original) (raw)
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
A. Dreuw
The Journal of Chemical Physics, 2003
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Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations
Oleg Gritsenko
The Journal of chemical physics, 2004
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Discontinuities of the exchange-correlation kernel and charge-transfer excitations in time-dependent density-functional theory
Eberhard Gross
Physical Review A, 2012
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Assessment of a simple correction for the long-range charge-transfer problem in time-dependent density-functional theory
Evert Baerends
The Journal of Chemical Physics, 2006
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Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
Roi Baer
Journal of the American Chemical Society, 2009
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Charge Transfer, Double and Bond-Breaking Excitations with Time-Dependent Density Matrix Functional Theory
E. Baerends
Physical Review Letters, 2008
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Charge-Transfer-Like π fπ * Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution
nataly kuritz
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A long-range-corrected time-dependent density functional theory
Kimihiko Hirao
The Journal of Chemical Physics, 2004
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Density functional approximations for charge transfer excitations with intermediate spatial overlap
Jingjing Zheng
Phys. Chem. Chem. Phys., 2010
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Time-dependent density-functional theory for molecules and molecular solids
Mark E. Casida
Journal of Molecular Structure-theochem, 2009
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Calculating Electron-Transfer Coupling with Density Functional Theory: The Long-Range-Corrected Density Functionals
Yichen Hung
The journal of physical chemistry. B, 2015
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Time-dependent density functional theory: Past, present, and future
Eberhard Gross
The Journal of Chemical Physics, 2005
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Charge-Transfer-Like π→π* Excitations in Time-Dependent Density Functional Theory: A Conundrum and Its Solution
nataly kuritz
Journal of Chemical Theory and Computation, 2011
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Time-dependent density functional theory employing optimized effective potentials
Rodney Bartlett
The Journal of Chemical Physics, 2002
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Progress in Time-Dependent Density-Functional Theory
Mark Casida
Annual Review of Physical Chemistry, 2012
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Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations
Yihan Shao
2020
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Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm-Dancoff approximation and beyond
Ursula Rothlisberger
2010
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Time-Dependent Density-Functional Theory
John Dobson
Electronic Density Functional Theory, 1998
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8 th Workshop on Time-Dependent Density-Functional Theory : Applications and Prospects
Carlos Benavides
2018
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A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory
David Dixon
The Journal of Physical Chemistry A, 2003
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Molecular dynamics in electronically excited states using time-dependent density functional theory
Ursula Rothlisberger
Molecular Physics, 2005
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Excited states dynamics in time-dependent density functional theory
Angel Rubio
The European Physical Journal D - Atomic, Molecular and Optical Physics, 2004
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Local density approximation for exchange in excited-state density functional theory
Prasanjit Samal
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Multi-configuration time-dependent density-functional theory based on range separation
Hans Jørgen Aagaard Jensen
The Journal of Chemical Physics, 2013
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Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems
Leonardo Bernasconi
Chemical Physics Letters, 2004
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Effective electron displacements: A tool for time-dependent density functional theory computational spectroscopy
Ciro A. Guido, Pietro Cortona
The Journal of Chemical Physics, 2014
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Time-dependent density functional theory as a foundation for a firmer understanding of sum-over-states density functional perturbation theory: ?Loc.3? approximation
Dennis Salahub
International Journal of Quantum Chemistry, 2003
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Dynamical Coulomb Blockade and the Derivative Discontinuity of Time-Dependent Density Functional Theory
Eberhard Gross
Physical Review Letters, 2010
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Exact-exchange time-dependent density-functional theory with the frequency-dependent kernel
Rodney Bartlett
Physical Review A, 2006
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