Results 241 to 250 of about 124,317 (258)

Time-dependent density functional theory: Past, present, and future

Journal of Chemical Physics, 2005
E K U Gross, Kieron Burke, Gross E K U
exaly  

Time-Dependent Density Functional Theory

2022
openaire   +1 more source

Time-dependent density functional theory based on a noncollinear formulation of the exchange-correlation potential

Journal of Chemical Physics, 2004
Fan Wang, Ziegler Tom
exaly  

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

Journal of Chemical Physics, 2006
Vincenzo Barone, Giovanni Scalmani, Roberto Improta   +2 more
exaly  

Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach

Journal of Chemical Physics, 2007
Vincenzo Barone, Roberto Improta, Barone Vincenzo   +2 more
exaly  

Turbo charging time-dependent density-functional theory with Lanczos chains

Journal of Chemical Physics, 2008
Stefano Baroni, Ralph Gebauer, Dario Rocca   +2 more
exaly  

Time-dependent density-functional theory for molecules and molecular solids

Computational and Theoretical Chemistry, 2009
Mark E Casida
exaly  

Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold

Journal of Chemical Physics, 1998
Dennis Salahub, Salahub Dennis R
exaly  

Time-dependent density functional theory

2019
Aurel Bulgac, Michael McNeil Forbes
openaire   +1 more source

A simplified relativistic time-dependent density-functional theory formalism for the calculations of excitation energies including spin-orbit coupling effect

Journal of Chemical Physics, 2005
Fan Wang, Ziegler Tom
exaly