Results 121 to 130 of about 692,789 (165)

Time-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of [FeIII(PyPepS)2]− in aqueous solution [PDF]

, 2007
Piet Th. van Duijnen, Shannon N. Greene, Nigel G. J. Richards   +2 more
openalex   +1 more source

Charge‐Transfer Excitations: A Challenge for Time‐Dependent Density Functional Theory That Has Been Met

, 2017
S. Kümmel
semanticscholar   +1 more source

Assessment of time-dependent density functional theory with the restricted excitation space approximation for excited state calculations of large systems

, 2018
M. W. Hanson-Heine, M. George, N. Besley
semanticscholar   +1 more source

Excited states from time-dependent density functional theory

, 2007
Peter Elliott, Kieron Burke, Filipp Furche   +2 more
openalex   +2 more sources

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Density-functional theory for time-dependent systems

Physical Review A, 1987
The time-dependent density-functional theory of Runge and Gross [Phys. Rev. Lett. 52, 997 (1984)] is reexamined on the basis of its limitations, and the criticisms raised by Xu and Rajagopal [Phys. Rev. A 31, 2682 (1985)] are addressed, within the imposition of natural boundary conditions of vanishing density and potential at infinity.
Asish K. Dhara, Swapan K. Ghosh
openaire   +4 more sources

Time-Dependent Density Functional Theory

2006
Kieron Burke, E. K. U. Gross, Miguel A. L. Marques, Angel Rubio, Fernando Nogueira, Carsten A. Ullrich   +5 more
openaire   +5 more sources

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, Oleg V. Gritsenko, Katarzyna Pernal   +2 more
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Relativistic time-dependent density functional theories

Chemical Society Reviews, 2018
The 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, 2002
Exact 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, Kieron Burke, Chris Woodward   +2 more
openaire   +3 more sources