2021
DOI: 10.48550/arxiv.2110.13777
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A Reciprocal-Space Formulation of Surface Hopping

Alex Krotz,
Roel Tempelaar

Abstract: Surface hopping has seen great success in describing molecular phenomena where electronic excitations tend to be localized, but its application to materials with band-like electronic properties has remained limited. Here, we derive a formulation of fewest-switches surface hopping where both the quantum and classical equations of motion are solved entirely in terms of reciprocal-space coordinates. The resulting method is directly compatible with band structure calculations, and allows for the efficient descript… Show more

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“…It is interesting to note that our study is concurrent with other works aiming at extending the methods commonly applied to molecular systems (chemical-physics realm) to band-like situations (condensed-matter realm). 99 Our method may contribute to revealing the (exciton-)polaron formation dynamics, which is highly relevant for a proper interpretation of ultrafast experimental signals in molecu-lar aggregates, 95 organic semiconductors, 100 and photosynthetic pigment-protein complexes. 101 Finally, the HEOM developed here may be readily used to study finite-temperature transport properties of the Holstein model by approximating a two-particle correlation function as the product of two single-particle correlation functions.…”
Section: Discussionmentioning
confidence: 99%
“…It is interesting to note that our study is concurrent with other works aiming at extending the methods commonly applied to molecular systems (chemical-physics realm) to band-like situations (condensed-matter realm). 99 Our method may contribute to revealing the (exciton-)polaron formation dynamics, which is highly relevant for a proper interpretation of ultrafast experimental signals in molecu-lar aggregates, 95 organic semiconductors, 100 and photosynthetic pigment-protein complexes. 101 Finally, the HEOM developed here may be readily used to study finite-temperature transport properties of the Holstein model by approximating a two-particle correlation function as the product of two single-particle correlation functions.…”
Section: Discussionmentioning
confidence: 99%