About: Electronically nonadiabatic trajectories: Continuous surface switching II

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article by Michael D. Hack & Donald Truhlar published 15 February 2001 in Journal of Chemical Physics

Attributes	Values
rdf:type	Item
description	wetenschappelijk artikel (nl) наукова стаття, опублікована в лютому 2001 (uk) im Februar 2001 veröffentlichter wissenschaftlicher Artikel (de) article by Michael D. Hack & Donald Truhlar published 15 February 2001 in Journal of Chemical Physics (en)
publication date	wds:Q57402293-2DF6D973-A292-4926-A8E6-DD869B31ACA1
publication date	2001-02-15 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q57402293-0B5BCEE0-95DF-482A-834A-85DB09178961
language of work or name	English
cites work	wds:Q57402293-2FB4FCA2-5BC2-4AAF-96CA-781CA04B9EFE wds:Q57402293-7EAE19DC-B89D-46F0-9B87-FC34493EEE59 wds:Q57402293-9B797F1B-BEE3-4E1E-8438-6AAD3204B34A wds:Q57402293-F8D7FB18-90A6-41F5-B045-1755E97A89B2
cites work	Are Semiclassical Methods Accurate for Electronically Nonadiabatic Transitions between Weakly Coupled Potential Energy Surfaces? Trajectory‐surface‐hopping study of Na(3p 2P) +H2 → Na(3s 2S)+H2(v′, j′, θ) Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics The quenching of Na(3 2P) by H2: Interactions and dynamics
author name string	wds:Q57402293-6AFE14D3-C9CB-4864-A63E-24821CB1B89F
author name string	Michael D. Hack
rdfs:label	Electronically nonadiabatic trajectories: Continuous surface switching II (en) Electronically nonadiabatic trajectories: Continuous surface switching II (nl)
skos:prefLabel	Electronically nonadiabatic trajectories: Continuous surface switching II (en) Electronically nonadiabatic trajectories: Continuous surface switching II (nl)
name	Electronically nonadiabatic trajectories: Continuous surface switching II (en) Electronically nonadiabatic trajectories: Continuous surface switching II (nl)
author	wds:Q57402293-8640B44D-F829-4C80-8DB7-177F624DC23E
author	Donald Truhlar
title	wds:Q57402293-C7832EBA-57B2-4B81-8C06-F8DA9AC203D8
title	Electronically nonadiabatic trajectories: Continuous surface switching II (en)
page(s)	wds:Q57402293-879F0178-BB65-4EA8-8182-6C467D2C6B0F
page(s)	2894-2902
instance of	wds:Q57402293-841AC6C8-F318-4ACB-A158-D040B286EDB1
instance of	scholarly article
published in	wds:Q57402293-D20BCF5B-79C6-4221-A025-39D0F07501F5
published in	Journal of Chemical Physics
issue	wds:Q57402293-F782DEDC-361F-4C98-89E7-409C35E45CA7
volume	wds:Q57402293-636E719F-544D-4756-8067-EC748010124B
issue	7
volume	114
DOI	wds:Q57402293-EAAD1243-8CBC-475A-A84F-5EDAD4EA8235
DOI	http://dx.doi.org/10.1063/1.1342224
DOI	10.1063/1.1342224
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q57402293
is cites work of	A new approach to decoherence and momentum rescaling in the surface hopping algorithm. A natural decay of mixing algorithm for non-Born–Oppenheimer trajectories 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 Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence. Generalized trajectory surface hopping method based on the Zhu-Nakamura theory Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions Communication: Standard surface hopping predicts incorrect scaling for Marcus' golden-rule rate: the decoherence problem cannot be ignored. The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations Semiclassical Monte Carlo: a first principles approach to non-adiabatic molecular dynamics. Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: a new perspective on decoherence. Decoherence and surface hopping: when can averaging over initial conditions help capture the effects of wave packet separation? Semiclassical description of electronically nonadiabatic dynamics via the initial value representation Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model. Semiclassical theory of electronically nonadiabatic chemical dynamics: incorporation of the Zhu-Nakamura theory into the frozen Gaussian propagation method. 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. I. Incorporating surface-leaking to capture lifetimes.
is cites work of	wds:Q51082544-47483E46-F02E-40A4-AAF4-6C2E0F05B182 wds:Q57402279-50F0554C-56E3-43F6-9F02-3D15A7BBBE9A wds:Q50948199-9D93FA86-1BBE-4686-B816-53A6D7C75DF4 wds:Q51135058-C46D2B11-9361-4160-BF1B-432C271A42AE wds:Q83179262-0E0C65C6-EB0F-4710-926D-D2DC6DCAA65D wds:Q39883460-C5166CAF-92AC-47A0-8964-9F598F137F1E wds:Q51012208-C65C05D9-999D-414E-8FE4-638DBB00FE7A wds:Q50953710-2E8C6AA4-72FD-4EE3-ABB8-B8CE90A3D65D wds:Q57402256-88CC0AF3-13D2-4C22-85B2-61E7BF5F64D9 wds:Q51490937-BCE39441-0A5C-4290-8145-1E27BA1B3FAD wds:Q57402286-0450693C-CD8F-40C4-917F-0FF662845C83 wds:Q46070502-9E3FFFF5-BE71-42E2-838C-DDF7580F3CAF wds:Q51612607-B99F931D-4180-4D0F-84E5-D8F448933B90 wds:Q44645481-D38D83D4-D903-4692-941D-0E87E74EE076 wds:Q31097467-11A2EFCD-3A0E-408C-9E35-D1DBD03A3773 wds:Q50953713-2280F2CD-CDC0-4492-A67B-FBC06E388E41 wds:Q57402269-0F431ED9-5593-493B-ACB7-52ED82D02301 wds:Q51552256-2A9656B8-C5DE-474F-8725-AAD7CF442BCD

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