Results 161 to 165 of about 692,789 (165)

Time-dependent density functional theory as a thermodynamics

Journal of Molecular Structure: THEOCHEM, 2010
Abstract A thermodynamical transcription of time-dependent density functional theory is developed. Balance equations for the energy and entropy are derived.
openaire   +2 more sources

Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

, 1996
R. Bauernschmitt, R. Ahlrichs
semanticscholar   +1 more source

Time-Dependent Density-Functional Theory for Superconductors

Physical Review Letters, 1994
E. K. U. Gross, O. J. Wacker, R. Kümmel
openaire   +3 more sources

A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

, 2010
Fenglai Liu, Zhengting Gan, Y. Shao, Chao‐Ping Hsu, A. Dreuw, M. Head‐Gordon, Benjamin T. Miller, B. Brooks, Jianguo. Yu, T. Furlani, Jing Kong   +10 more
semanticscholar   +1 more source

Going beyond the vertical approximation with time‐dependent density functional theory

, 2016
F. Santoro, D. Jacquemin
semanticscholar   +1 more source