About: Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions

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article by Ahren W. Jasper et al published April 2002 in Journal of Chemical Physics

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rdf:type	Item
description	artículu científicu (ast) wetenschappelijk artikel (nl) наукова стаття, опублікована у квітні 2002 (uk) article scientifique publié en 2002 (fr) im April 2002 veröffentlichter wissenschaftlicher Artikel (de) article by Ahren W. Jasper et al published April 2002 in Journal of Chemical Physics (en)
publication date	wds:Q57402256-01128AFB-26C0-4E5F-810E-F6C208B6D34A
publication date	2002-04-01 00:00:00Z (xsd:dateTime)
language of work or name	wds:Q57402256-538B988C-400C-4D5E-B92D-FB29D4561613
language of work or name	English
cites work	wds:Q57402256-043E68DB-504B-4937-AFAC-6B5C6BE36DAF wds:Q57402256-15116B10-AEA1-4307-B096-EC15736DCAA0 wds:Q57402256-1549201F-B686-4248-80C4-24731CBC0574 wds:Q57402256-22A20503-335A-4D4B-801A-EAF78A7E1077 wds:Q57402256-23F55FB7-5E56-42F9-9343-B852DBEF1051 wds:Q57402256-2F9282B7-7A7D-491E-99C6-5EA5765BE80F wds:Q57402256-5BC904C5-E395-41E4-9D02-DEAE29F4B5FA wds:Q57402256-6B29B5D1-6D20-4117-B3EF-47D5A279DF9B wds:Q57402256-72A31082-D1CC-4D22-AE3C-00393DFD4823 wds:Q57402256-7503F442-75C3-44EC-AB10-D9A8764997A1 wds:Q57402256-7EB31E53-01B6-4B92-91F2-09FBE3445E09 wds:Q57402256-847C13BE-F0CA-410B-BD31-CD825B2D1B26 wds:Q57402256-88CC0AF3-13D2-4C22-85B2-61E7BF5F64D9 wds:Q57402256-9DE4060F-54D6-49B5-9C84-0E020128CD23 wds:Q57402256-BBDF0D08-5ABB-4CC3-A6D1-919F13ED703B wds:Q57402256-C15A754C-2FB3-4223-96A3-E017EDB0BC86 wds:Q57402256-C47532C6-A6FB-4070-819E-286CCF7FC1AA wds:Q57402256-C60BAB5C-E910-4C61-BE59-ABF81601421F
cites work	Quantum mechanism in the photodissociation of NaFH complex: a challenge to semiclassical analysis Are Semiclassical Methods Accurate for Electronically Nonadiabatic Transitions between Weakly Coupled Potential Energy Surfaces? Quantum photochemistry. Accurate quantum scattering calculations for an electronically nonadiabatic reaction A natural decay of mixing algorithm for non-Born–Oppenheimer trajectories Test of Trajectory Surface Hopping Against Accurate Quantum Dynamics for an Electronically Nonadiabatic Chemical Reaction NONADIABATICTRANSITIONS: What We Learned from Old Masters and How Much We Owe Them Validation of trajectory surface hopping methods against accurate quantum mechanical dynamics and semiclassical analysis of electronic-to-vibrational energy transfer Surface-hopping trajectory calculations of collision-induced dissociation processes with and without charge transfer Trajectory‐surface‐hopping study of Na(3p 2P) +H2 → Na(3s 2S)+H2(v′, j′, θ) The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations The effect of a conical intersection on cross sections for collision‐induced dissociation Electronically nonadiabatic trajectories: Continuous surface switching II Continuous surface switching: An improved time-dependent self-consistent-field method for nonadiabatic dynamics Comparison of full multiple spawning, trajectory surface hopping, and converged quantum mechanics for electronically nonadiabatic dynamics Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings? Statistical model for nonadiabatic decay of an exciplex strongly coupled to a dissociative continuum Localized Gaussian wave packet methods for inelastic collisions involving anharmonic oscillators Vibrational energy transfer and an improved information-theoretic moment method. Comparison of the accuracy of several methods for determining state-to-state transition probabilities from quasiclassical trajectories
author name string	wds:Q57402256-37DFC539-434E-4033-ABE4-C8AE89036820 wds:Q57402256-ED296F27-F39B-4153-8A96-790872C28530
author name string	Ahren W. Jasper Samuel N. Stechmann
rdfs:label	Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions (en) Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions (nl)
skos:prefLabel	Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions (en) Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions (nl)
name	Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions (en) Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions (nl)
author	wds:Q57402256-83D42754-3CF3-4394-87FF-51AFD06BC053
author	Donald Truhlar
title	wds:Q57402256-D7CED7A3-2E29-43A9-9E88-B41B35777FA9
title	Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions (en)
page(s)	wds:Q57402256-3160EE31-130C-492A-8453-212548E176EE
page(s)	5424-5431
instance of	wds:Q57402256-2788D751-6DF2-4E64-BA4F-1560D79E73A5
instance of	scholarly article
published in	wds:Q57402256-BDD5F0B5-CC6C-4E71-9769-C9416CA6EC7E
published in	Journal of Chemical Physics
issue	wds:Q57402256-4A1DC2A6-9073-4CF2-AA5D-713A152EE21A
volume	wds:Q57402256-0392F850-F6A5-4F59-8157-3A2FDD96A670
issue	13
volume	116
DOI	wds:Q57402256-4F3605DC-F35A-4637-8F30-E2E46AA43258
DOI	http://dx.doi.org/10.1063/1.1453404
DOI	10.1063/1.1453404
corrigendum / erratum	wds:Q57402256-DB890DBA-BCE0-4996-AE46-E180BC8B2177
corrigendum / erratum	Erratum: “Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions” [J. Chem. Phys. 116, 5424 (2002)]
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q57402256
is cites work of	Non-Born-Oppenheimer trajectories with self-consistent decay of mixing. An "optimal" spawning algorithm for adaptive basis set expansion in nonadiabatic dynamics. Coupled-surface investigation of the photodissociation of NH3(Ã): Effect of exciting the symmetric and antisymmetric stretching modes Nonadiabatic dynamics at metal surfaces: independent-electron surface hopping. Trajectory surface hopping in the time-dependent Kohn-Sham approach for electron-nuclear dynamics. Ultrafast deactivation mechanism of the excited singlet in the light-induced spin crossover of [Fe(2,2'-bipyridine)3]2+. 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 Critical appraisal of the fewest switches algorithm for surface hopping. Conical intersections and semiclassical trajectories: Comparison to accurate quantum dynamics and analyses of the trajectories Generalized trajectory surface hopping method based on the Zhu-Nakamura theory Hybrid quantum/classical molecular dynamics for a proton transfer reaction coupled to a dissipative bath Surface hopping simulation of the vibrational relaxation of I2 in liquid xenon using the collective probabilities algorithm. Communication: Proper treatment of classically forbidden electronic transitions significantly improves detailed balance in surface hopping Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance. Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations Exact quantum statistics for electronically nonadiabatic systems using continuous path variables Dynamically consistent method for mixed quantum-classical simulations: A semiclassical approach. 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. New insights into the nonadiabatic state population dynamics of model proton-coupled electron transfer reactions from the mixed quantum-classical Liouville approach. Achieving partial decoherence in surface hopping through phase correction. Phase-space surface hopping: nonadiabatic dynamics in a superadiabatic basis. Globally uniform semiclassical surface-hopping wave function for nonadiabatic scattering. Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation.

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