Matches in SemOpenAlex for { <https://semopenalex.org/work/W3088254580> ?p ?o ?g. }
- W3088254580 abstract "A new scheme is proposed for modeling molecular nonadiabatic dynamics near metal surfaces. The charge-transfer character of such dynamics is exploited to construct an efficient reduced representation for the electronic structure. In this representation, the fewest switches surface hopping (FSSH) approach can be naturally modified to include electronic relaxation (ER). The resulting FSSH-ER method is valid across a wide range of coupling strength as supported by tests applied to the Anderson-Holstein model for electron transfer. Future work will combine this scheme with ab initio electronic structure calculations." @default.
- W3088254580 created "2020-10-01" @default.
- W3088254580 creator A5055420458 @default.
- W3088254580 creator A5070313795 @default.
- W3088254580 date "2020-09-23" @default.
- W3088254580 modified "2023-09-23" @default.
- W3088254580 title "Nonadiabatic dynamics at metal surfaces: fewest switches surface hopping with electronic relaxation" @default.
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- W3088254580 doi "https://doi.org/10.48550/arxiv.2009.11261" @default.
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