Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics
about
Semiclassical theory of electronically nonadiabatic chemical dynamics: incorporation of the Zhu-Nakamura theory into the frozen Gaussian propagation method.Augmented Ehrenfest dynamics yields a rate for surface hopping.Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method.Non-Born-Oppenheimer molecular dynamics of the spin-forbidden reaction O(3P) + CO(X(1)Σ+) → CO2(X̃(1)Σg(+)).Globally uniform semiclassical surface-hopping wave function for nonadiabatic scattering.Ab initio multiple spawning dynamics study of dimethylnitramine and dimethylnitramine-Fe complex to model their ultrafast nonadiabatic chemistry.A many-body states picture of electronic friction: The case of multiple orbitals and multiple electronic states.Surface hopping outperforms secular Redfield theory when reorganization energies range from small to moderate (and nuclei are classical).Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model.Surface hopping with a manifold of electronic states. I. Incorporating surface-leaking to capture lifetimes.Semiclassical Monte Carlo: a first principles approach to non-adiabatic molecular dynamics.Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: a new perspective on decoherence.Coherence penalty functional: a simple method for adding decoherence in Ehrenfest dynamics.Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence.Communication: Standard surface hopping predicts incorrect scaling for Marcus' golden-rule rate: the decoherence problem cannot be ignored.Decoherence and surface hopping: when can averaging over initial conditions help capture the effects of wave packet separation?A new approach to decoherence and momentum rescaling in the surface hopping algorithm.The calculation of multidimensional semiclassical wave functions in the forbidden region using real valued coordinates.Algorithmic decoherence time for decay-of-mixing non-Born-Oppenheimer dynamics.The three-dimensional nonadiabatic dynamics calculation of DH(2)(+) and HD(2)(+) systems by using the trajectory surface hopping method based on the Zhu-Nakamura theory.An analysis of the accuracy of an initial value representation surface hopping wave function in the interaction and asymptotic regions.A derivation of the mixed quantum-classical Liouville equation from the influence functional formalism.Non-Born-Oppenheimer trajectories with self-consistent decay of mixing.Conical intersections and semiclassical trajectories: Comparison to accurate quantum dynamics and analyses of the trajectoriesFewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitionsPhotodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory studyThe treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculationsComparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamicsA natural decay of mixing algorithm for non-Born–Oppenheimer trajectoriesElectronically nonadiabatic trajectories: Continuous surface switching II
P2860
Q31097467-1B33A21A-887C-4054-AADD-82EF37F91174Q39883460-BF8C43F1-3178-4080-AC55-CC25BD74C96EQ44645481-7183749A-89D5-41AC-A217-13232811501CQ46111980-5DD984A7-2D3B-444F-8439-BFFBD7B2A139Q48533000-D307F2FB-7CE3-4899-808D-A0D2318C4139Q50514569-359A6759-1928-4057-BD75-34E00387088DQ50598382-C6765904-3E50-4E9C-902A-683EE81C40EEQ50948199-9494DEC1-DE21-4FF1-96F5-2AE3B18146F3Q50953710-B1A0935B-EC8A-4EDA-A288-1E65140761F0Q50953713-F0F3692A-D4F9-4B6C-BEDA-D7D10B53C0FEQ51012208-8E688D42-420B-442F-B937-471DB831F8F9Q51082544-598CD946-BA65-4C44-BB95-616689A4538BQ51084001-572FAE3C-C8A2-4D7C-B976-61393D3A9DFDQ51135058-F404E70B-0C89-4C0A-A52B-1791DFBE90F1Q51490937-109590A8-2E0B-474D-991E-8BCC788A6E61Q51552256-DF1F52BA-C28B-475A-9401-A06803A3B52FQ51612607-FA445451-0E25-4204-91C6-0C420F69497FQ51657837-1BE3A2F2-9E30-4550-AD6A-677207B79898Q51873092-B86F29CC-1D60-4201-B63D-86DA39EADCAAQ51890048-36B72A82-6080-43D9-BB18-572E3C3653E3Q51937457-2F1B33F6-D7FC-4EE9-9D54-DBE6FE182010Q51992173-6F19147A-AD37-49FD-8BAA-B065DA43107EQ51993562-22BD6E82-EFBB-4557-95DD-B011BD30637FQ57402191-6CB2F9AF-5930-49F9-B491-1C09B781A915Q57402256-22A20503-335A-4D4B-801A-EAF78A7E1077Q57402269-6CAC8608-800E-4737-AF6B-ED6486D48993Q57402279-E5DD2187-9694-4554-B6E3-34456CE488D0Q57402280-061F1B4E-0765-45D1-BD5B-5378A11598DEQ57402286-5E3DE8A6-3C71-46DD-8A0F-D324555DC848Q57402293-9B797F1B-BEE3-4E1E-8438-6AAD3204B34A
P2860
Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics
description
article
@en
im Juni 2000 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в червні 2000
@uk
name
Continuous surface switching: ...... thod for nonadiabatic dynamics
@en
Continuous surface switching: ...... thod for nonadiabatic dynamics
@nl
type
label
Continuous surface switching: ...... thod for nonadiabatic dynamics
@en
Continuous surface switching: ...... thod for nonadiabatic dynamics
@nl
prefLabel
Continuous surface switching: ...... thod for nonadiabatic dynamics
@en
Continuous surface switching: ...... thod for nonadiabatic dynamics
@nl
P2093
P2860
P356
P1476
Continuous surface switching: ...... thod for nonadiabatic dynamics
@en
P2093
Maria S. Topaler
Michael D. Hack
Yuri L. Volobuev
P2860
P304
P356
10.1063/1.481609
P407
P577
2000-06-08T00:00:00Z