Results 331 to 340 of about 827,605 (367)

Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT).

Journal of Chemical Physics, 2019
Analytic energy gradients of individual singlet and triplet states with respect to nuclear coordinates are derived and implemented for the collinear mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), which eliminates the ...
Seunghoon Lee, Emma E. Kim, Hiroya Nakata, Sangyoub Lee, Cheol Ho Choi   +4 more
semanticscholar   +1 more source

Time‐Dependent Density Functional Theory

, 2020
Miquel Huix-rotllant, N. Ferré, M. Barbatti   +2 more
semanticscholar   +1 more source

Time-dependent density functional theory

Energy Density Functional Methods for Atomic Nuclei, 2019
N. Schunck
semanticscholar   +1 more source

Density functional theory of time-dependent phenomena

2005
A density-functional formalism comparable to the theory of Hohenberg, Kohn and Sham is developed for electronic systems subject to time-dependent external fields. The formalism leads to a set of time-dependent Kohn-Sham equations which, in addition to the external potential, contain a time-dependent Hartree term and a local time-dependent exchange ...
E. K. U. Gross, John Francis Dobson, M. Petersilka   +2 more
openaire   +2 more sources

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

Approximate time-dependent density functional theory

Journal of Molecular Structure: THEOCHEM, 2009
Abstract In this contribution, we summarize recent advances in the development of the time-dependent density functional based tight-bind method (TD-DFTB). The scheme is characterized by (i) the use of a limited, usually minimal basis, (ii) a two-center approximation for the Kohn–Sham Hamiltonian, (iii) a second-order functional expansion of the total
openaire   +2 more sources

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

, 1998
R. Stratmann, G. Scuseria, M. Frisch
semanticscholar   +1 more source

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

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

Density-Functional Theory for Time-Dependent Systems

, 1984
E. Runge, E. Gross
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