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Time-dependent density functional theory [PDF]
, 1986 Time-dependent density functional theory (TDDFT) has developed rapidly since its beginnings in 1984 [472, 473].
H. Köhl, R. M. Dreizler
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Time-dependent density-matrix-functional theory [PDF]
Physical Review A, 2007 Although good progress has been made in the calculation of correlation energies from total energy expressions which are implicit functionals of the one-particle reduced density matrix, and explicit functionals of the natural orbitals (NOs) and their occupation numbers, a formulation of the calculation of excitation energies in this so-called density ...
Evert Jan Baerends +2 more
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Relativistic time-dependent density functional theories
Chemical Society Reviews, 2018The foundations, formalisms, technicalities, and practicalities of relativistic time-dependent density functional theories (R-TD-DFT) for spinor excited states of molecular systems containing heavy elements are critically reviewed.
Wenjian Liu, Yunlong Xiao
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Memory in Time-Dependent Density Functional Theory
Physical Review Letters, 2002Exact time-dependent density functionals remember both the entire history of the density and the initial wave function. We show that the two effects are intimately related, and all history dependence can be written as initial-state dependence, including that of the exchange-correlation kernel.
Neepa T. Maitra +2 more
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Pseudospectral time-dependent density functional theory
The Journal of Chemical Physics, 2008Time-dependent density functional theory (TDDFT) is implemented within the Tamm-Dancoff approximation (TDA) using a pseudospectral approach to evaluate two-electron repulsion integrals. The pseudospectral approximation uses a split representation with both spectral basis functions and a physical space grid to achieve a reduction in the scaling behavior
Richard A. Friesner +4 more
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Analytic energy gradients of spin-adapted open-shell time-dependent density functional theory.
Journal of Chemical Physics, 2020It is now well established that the spin-adapted time-dependent density functional theory [X-TD-DFT; Li and Liu, J. Chem. Phys. 135, 194106 (2011)] for low-lying excited states of open-shell systems has very much the same accuracy as the conventional TD ...
Zikuan Wang +3 more
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Electronic Structure, 2020
We review recent theoretical and computational developments in time-dependent density-functional theory (TDDFT) for periodic insulators and semiconductors.
Y. Byun, Jiuyu Sun, C. Ullrich
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We review recent theoretical and computational developments in time-dependent density-functional theory (TDDFT) for periodic insulators and semiconductors.
Y. Byun, Jiuyu Sun, C. Ullrich
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Time-dependent pair density functional theory [PDF]
The European Physical Journal B, 2018 Time-dependent pair density functional theory is presented. The Runge-Gross theorem is extended to the pair density and proved. A “non-interacting scheme” of electron pairs is constructed via adiabatic connection. Equations for the auxiliary pair functions are derived.
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Time-Dependent Density-Functional Theory
1990Publisher Summary Density functional theory for stationary states or ensembles is a formulation of many-body theory in terms of the particle density. Time-dependent density functional theory as a complete formalism is of more recent origin, although a time-dependent version.
E. K. U. Gross, Walter Kohn
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