How to recover Marcus theory with fewest switches surface hopping: add just a touch of decoherence.
about
Ultrafast hydrogen migration in acetylene cation driven by non-adiabatic effects.Restoring electronic coherence/decoherence for a trajectory-based nonadiabatic molecular dynamics.Nonadiabatic dynamics of electron transfer in solution: explicit and implicit solvent treatments that include multiple relaxation time scales.Communication: Predictive partial linearized path integral simulation of condensed phase electron transfer dynamics.A variational surface hopping algorithm for the sub-Ohmic spin-boson model.Quantized Hamiltonian dynamics captures the low-temperature regime of charge transport in molecular crystals.Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics.Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states.Ring-polymer instanton theory of electron transfer in the nonadiabatic limit.Non-oscillatory flux correlation functions for efficient nonadiabatic rate theory.Accuracy of trajectory surface-hopping methods: Test for a two-dimensional model of the photodissociation of phenol.Detailed balance, internal consistency, and energy conservation in fragment orbital-based surface hopping.Non-adiabatic effects in thermochemistry, spectroscopy and kinetics: the general importance of all three Born-Oppenheimer breakdown corrections.Improved sampling and validation of frozen Gaussian approximation with surface hopping algorithm for nonadiabatic dynamics.An assessment of mean-field mixed semiclassical approaches: Equilibrium populations and algorithm stability.Drift of charge carriers in crystalline organic semiconductors.Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance.Surface hopping, transition state theory and decoherence. I. Scattering theory and time-reversibility.Frictional effects near a metal surface.Surface hopping outperforms secular Redfield theory when reorganization energies range from small to moderate (and nuclei are classical).Accurate nonadiabatic quantum dynamics on the cheap: making the most of mean field theory with master equations.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.Spectral lineshapes in nonlinear electronic spectroscopy.An analysis of model proton-coupled electron transfer reactions via the mixed quantum-classical Liouville approach.Estimating the entropy and quantifying the impurity of a swarm of surface-hopping trajectories: a new perspective on decoherence.Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence.Communication: The correct interpretation of surface hopping trajectories: how to calculate electronic properties.Generalization of fewest-switches surface hopping for coherences.New insights into the nonadiabatic state population dynamics of model proton-coupled electron transfer reactions from the mixed quantum-classical Liouville approach.Surface hopping with a manifold of electronic states. III. Transients, broadening, and the Marcus picture.
P2860
Q34619393-65407E24-4F45-4453-A09A-82C36F372F2EQ36785256-F7031BED-86CF-4248-AFBA-2B743474D49FQ41453194-FB796561-0EDB-4642-9E81-40DFBA602ED8Q43844205-9F576D9A-7978-42AF-A6F7-8DCDFB8B4071Q44443756-27B5FC8F-F46F-46BA-9C84-94184D5270AAQ44922746-D34F956F-D278-4E15-8FE6-E01F5836BD4AQ45142409-9699773E-9871-42E3-B6C4-8B58D1D89DF3Q45290143-14D0033A-332B-4274-A202-3CF36FEC9175Q47569505-D31F2CFE-3DB9-4B6F-8150-8234155267D8Q47571708-6AC00DB4-483D-48C7-9C30-578DED431EA2Q47608055-B109DF4D-5BDE-4BD1-99D0-D1DF9117A3D1Q48046873-413B411E-AB96-4D3E-9581-65083498D100Q48769535-551C0183-9F5B-479F-B41F-30371272A7CBQ50560151-E610A401-E355-49E7-A076-9240CE6FD971Q50615272-441105F3-F563-4187-A56F-B1B917EB18A5Q50665288-572CBEE9-20CF-494E-9B55-3DC835191F85Q50796101-FD8D49E7-054E-40FA-9174-DC1B1222A436Q50796105-F08130A6-BA98-4662-8C9A-0158F4CE2412Q50870223-F513FE8C-0EAE-4075-A5BA-2570DE1965FFQ50948199-B314781D-1F32-4430-B637-3FEA30440B12Q50951406-430C3602-E2EC-4211-B0CA-BA1A80E7940CQ50953710-E82AA035-CA70-4CCD-A705-0C4F8DE04D74Q50953713-D63C1A0E-D533-4A24-B523-F37043E07C39Q50962515-82AB7F65-39D6-456E-BAF1-9C87A914D0E9Q51062417-E6370F7B-E54B-4DCB-B632-F770007849C5Q51082544-71FCA813-F7F0-46B0-B2A4-11049F71B30EQ51135058-87835E07-E2EC-4305-9127-7D4771F01B69Q51135068-7845C5DE-8A97-4A46-BA82-8013582FE8D2Q52653795-A5C7E7A0-F833-4D23-B5E8-FB71F58F5AB0Q53211138-D2068A07-B9B4-4650-BB3E-E4946450D56DQ53837009-BD739D13-4082-4311-9F38-DF0BACE704AA
P2860
How to recover Marcus theory with fewest switches surface hopping: add just a touch of decoherence.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
@zh-hant
name
How to recover Marcus theory w ...... d just a touch of decoherence.
@en
How to recover Marcus theory w ...... d just a touch of decoherence.
@nl
type
label
How to recover Marcus theory w ...... d just a touch of decoherence.
@en
How to recover Marcus theory w ...... d just a touch of decoherence.
@nl
prefLabel
How to recover Marcus theory w ...... d just a touch of decoherence.
@en
How to recover Marcus theory w ...... d just a touch of decoherence.
@nl
P2860
P356
P1476
How to recover Marcus theory w ...... d just a touch of decoherence.
@en
P2093
Brian R Landry
Joseph E Subotnik
P2860
P304
P356
10.1063/1.4733675
P407
P577
2012-12-01T00:00:00Z