Results 241 to 250 of about 156,250 (254)

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

Journal of Chemical Physics, 2008
Dario Rocca, Ralph Gebauer, Yousef Saad   +2 more
exaly  

Time-Dependent Density Functional Theory

2022
openaire   +1 more source

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
Mark E Casida, Dennis R Salahub, Salahub Dennis R   +2 more
exaly  

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, Tom Ziegler A, Ziegler Tom
exaly  

Real time propagation of the exact two component time-dependent density functional theory

Journal of Chemical Physics, 2016
Joshua J Goings, Joseph M Kasper, Franco Egidi   +2 more
exaly  

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

Journal of Chemical Physics, 2008
Stephan P A Sauer, Walter Thiel, Sauer Stephan P A   +2 more
exaly  

Time-dependent density-functional theory in the projector augmented-wave method

Journal of Chemical Physics, 2008
Michael Walter, Hannu Häkkinen, Lauri Lehtovaara   +2 more
exaly  

Time-dependent density functional theory

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

Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory

Journal of Chemical Physics, 2007
Johannes Neugebauer, Wesolowski Tomasz A, Neugebauer Johannes   +2 more
exaly