Results 281 to 290 of about 25,810,809 (294)

Turbo Charging Time-Dependent Density-Functional Theory With Lanczos Chains

Journal of Chemical Physics, 2008
Stefano Baroni, Ralph Gebauer, Yousef Saad   +2 more
exaly  

Real Time Propagation of the Exact Two Component Time-Dependent Density Functional Theory

Journal of Chemical Physics, 2016
Xiaosong Li, Joshua J. Goings, Joseph M. Kasper   +2 more
exaly  

Time-Dependent Density-Functional Theory for Molecules and Molecular Solids

Computational and Theoretical Chemistry, 2009
Mark E Casida
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
exaly  

Time-Dependent Density-Functional Theory in the Projector Augmented-Wave Method

Journal of Chemical Physics, 2008
Jens Jørgen Mortensen, Michael Walter, Jussi Enkovaara   +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
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, Kim C Casida   +2 more
exaly  

Propagator Corrections to Adiabatic Time-Dependent Density-Functional Theory Linear Response Theory

Journal of Chemical Physics, 2005
Mark E Casida
exaly  

Benchmarks for Electronically Excited States: Time-Dependent Density Functional Theory and Density Functional Theory Based Multireference Configuration Interaction

Journal of Chemical Physics, 2008
Walter Thiel, Stephan P. A. Sauer, Mario R Silva-Júnior   +2 more
exaly