Time-dependent density-functional theory [PDF]
Physical Chemistry Chemical Physics, 2009 Editorial.-- El pdf es la versión post-print.
Miguel A. L. Marques, Angel Rubio
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TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
Annual Review of Physical Chemistry, 2003 ▪ Abstract Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrödinger equations, the Kohn-Sham ...
E. K. U. Gross, Miguel A. L. Marques
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Time-Dependent Density Functional Theory
, 2014 The basic general concepts of time-dependent density functional theory (TDDFT) are briefly outlined before focusing on the linear response formalism in this framework (LR-TDDFT). A number of approximations and connections with other methods are discussed.
N. Doltsinis
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Time-dependent density-functional theory for extended systems [PDF]
Reports on Progress in Physics, 2007 For the calculation of neutral excitations, time-dependent density functional theory (TDDFT) is an exact reformulation of the many-body time-dependent Schrodinger equation, based on knowledge of the density instead of the many-body wavefunction. The density can be determined in an efficient scheme by solving one-particle non-interacting Schrodinger ...
Silvana Botti +3 more
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Relaxation in Time-Dependent Current-Density-Functional Theory [PDF]
Physical Review Letters, 2006 4 pages, 2 figures, Revtex4.
Roberto D’Agosta, Giovanni Vignale
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A new challenge for time-dependent density functional theory [PDF]
Chemical Physics Letters, 2006 1 table, 5 figures submitted to Chemical Physics ...
Meta van Faassen, Kieron Burke
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The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation [PDF]
Molecular Physics, 2022 The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavourable compute costs of electronic structure calculations with molecular size.
J. Talbot +2 more
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Excited State Properties of Point Defects in Semiconductors and Insulators Investigated with Time-Dependent Density Functional Theory. [PDF]
Journal of Chemical Theory and Computation, 2023 We present a formulation of spin-conserving and spin-flip hybrid time-dependent density functional theory (TDDFT), including the calculation of analytical forces, which allows for efficient calculations of excited state properties of solid-state systems ...
Yu-Ming Jin +4 more
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Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four. [PDF]
Journal of Chemical Theory and Computation, 2022 In this paper, the performance of more than 40 popular or recently developed density functionals is assessed for the calculation of 463 vertical excitation energies against the large and accurate QuestDB benchmark set.
Jiashu Liang +3 more
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Non-adiabatic approximations in time-dependent density functional theory: progress and prospects [PDF]
npj Computational Materials, 2023 Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics.
L. Lacombe, N. Maitra
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