Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory.

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory.

Item
http://www.wikidata.org/entity/Q51053939
Analytic first derivatives of floating occupation molecular orbital-complete active space configuration interaction on graphical processing units.First-order derivative couplings between excited states from adiabatic TDDFT response theory.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.On the applicability of a wavefunction-free, energy-based procedure for generating first-order non-adiabatic couplings around conical intersections.Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces.Bond angle variations in XH3 [X = N, P, As, Sb, Bi]: the critical role of Rydberg orbitals exposed using a diabatic state model.First order nonadiabatic coupling matrix elements between excited states: implementation and application at the TD-DFT and pp-TDA levels.Optimizing minimum free-energy crossing points in solution: linear-response free energy/spin-flip density functional theory approach.Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach.
P2860

Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory.

Item
http://www.wikidata.org/entity/Q51053939
description
2014 nî lūn-bûn
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2014年の論文
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2014年学术文章
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2014年学术文章
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2014年学术文章
@zh-cn
2014年学术文章
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2014年学术文章
@zh-my
2014年学术文章
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2014年學術文章
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2014年學術文章
@zh-hant
name
Analytic derivative couplings ...... ent density functional theory.
@en
Analytic derivative couplings ...... ent density functional theory.
@nl
type
label
Analytic derivative couplings ...... ent density functional theory.
@en
Analytic derivative couplings ...... ent density functional theory.
@nl
prefLabel
Analytic derivative couplings ...... ent density functional theory.
@en
Analytic derivative couplings ...... ent density functional theory.
@nl
P1433
P1476
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698
P356
P1433
P1476
Analytic derivative couplings ...... ent density functional theory.
@en
P2093
P2860
P304
P31
P356
P407
P433
P478
P50
P577
P698