Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance.
about
On the elimination of the electronic structure bottleneck in on the fly nonadiabatic dynamics for small to moderate sized (10-15 atom) molecules using fit diabatic representations based solely on ab initio electronic structure data: The photodissociFirst-order nonadiabatic coupling matrix elements between excited states: a Lagrangian formulation at the CIS, RPA, TD-HF, and TD-DFT levels.Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.Ab initio non-adiabatic molecular dynamics.Efficient and Flexible Computation of Many-Electron Wave Function Overlaps.Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation.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.First order nonadiabatic coupling matrix elements between excited states: implementation and application at the TD-DFT and pp-TDA levels.Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory.Derivative couplings and analytic gradients for diabatic states, with an implementation for Boys-localized configuration-interaction singles.Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach.
P2860
Q31037126-BA17D2FA-B7A5-48B2-9BA2-AD5B03120B58Q35203375-94B73219-3C0D-4338-891D-6B7B8CF762EEQ38102651-7F808406-D418-4FBE-A62B-CF47CB284E0CQ38143635-B9A8C974-60D0-4D3B-8B75-2C6C3358C6C6Q38893590-1FC0048D-70C9-4A36-9135-F62111AE507EQ46495921-11C0C4E9-8FD2-4EF6-8259-FCAA5CB1165DQ46556815-0870DFF8-5E73-4D91-8EAE-B1EEB7C0A32AQ48048324-B2849992-D0E9-47A1-A492-688B0224F09CQ48053332-AC016207-7796-4181-A410-6B49BC6AE10CQ50986442-4FFCE6D4-C88F-4340-B615-7542958F39CAQ51053939-E44CEE37-A5E1-4775-8EED-A4891CD893BDQ51157754-ED35375E-ADA8-4CF9-A472-B37665A06655Q53608703-512381D8-859F-459E-9733-737D01593A75
P2860
Analytic derivative couplings between configuration-interaction-singles states with built-in electron-translation factors for translational invariance.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
2011年學術文章
@zh-hant
name
Analytic derivative couplings ...... for translational invariance.
@en
Analytic derivative couplings ...... for translational invariance.
@nl
type
label
Analytic derivative couplings ...... for translational invariance.
@en
Analytic derivative couplings ...... for translational invariance.
@nl
prefLabel
Analytic derivative couplings ...... for translational invariance.
@en
Analytic derivative couplings ...... for translational invariance.
@nl
P2860
P356
P1476
Analytic derivative couplings ...... for translational invariance.
@en
P2093
Ethan Alguire
Joseph E Subotnik
P2860
P304
P356
10.1063/1.3665031
P407
P577
2011-12-01T00:00:00Z