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

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

Item
http://www.wikidata.org/entity/Q56989711
Ab initio non-adiabatic molecular dynamics.Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model.Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation.General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: theory, implementation, and benchmarks.Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene.Molecular properties of excited electronic state: formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics.Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory.Higher order alchemical derivatives from coupled perturbed self-consistent field theory.Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation.Analytic energy gradient of excited electronic state within TDDFT/MMpol framework: Benchmark tests and parallel implementation.Calculating excited state properties using Kohn-Sham density functional theory.Going beyond the vertical approximation with time-dependent density functional theory
P2860

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

Item
http://www.wikidata.org/entity/Q56989711
description
im Oktober 2010 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в жовтні 2010
@uk
name
A parallel implementation of t ...... the Tamm–Dancoff approximation
@en
A parallel implementation of t ...... the Tamm–Dancoff approximation
@nl
type
label
A parallel implementation of t ...... the Tamm–Dancoff approximation
@en
A parallel implementation of t ...... the Tamm–Dancoff approximation
@nl
prefLabel
A parallel implementation of t ...... the Tamm–Dancoff approximation
@en
A parallel implementation of t ...... the Tamm–Dancoff approximation
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P433
P478
P50
P577
P921
P356
P1433
P1476
A parallel implementation of t ...... the Tamm–Dancoff approximation
@en
P2093
P2860
P304
P31
P356
10.1080/00268976.2010.526642
P433
P478
P50
P577
P921