Unified Dynamic Approach for Simulating Quantum Tunneling and Thermionic Emission at Metal-Organic Interfaces

Huang, Jiaqing; Mo, Yijie; Yao, Yao

doi:10.1103/physrevapplied.15.014021

Cited by 2 publications

(1 citation statement)

References 71 publications

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“…For FSSH we thus find the performance to be promising both in the short-time and asymptotic limits. It should, however, be noted that the application of FSSH to discrete-mode Holstein and Peierls lattices has remained underexplored compared to its utility in small electronic systems coupled to a quasi-thermodynamic number of classical oscillators, with a few recent exceptions noted, [39][40][41][42][43][44][45][46][47] and there is much left to be done in order to understand its potentials and pitfalls.…”

Section: Discussionmentioning

confidence: 99%

A Reciprocal-Space Formulation of Surface Hopping

Krotz,

Tempelaar

2021

Preprint

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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 description of band-like phenomena by means of a truncation of the Brillouin zone. Using the Holstein and Peierls models as examples, we demonstrate the formal equivalence between real-space and reciprocal-space surface hopping, and assess their accuracy against mean-field mixed quantum-classical dynamics and numerically-exact results.

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Section: Discussionmentioning

confidence: 99%

A Reciprocal-Space Formulation of Surface Hopping

Krotz,

Tempelaar

2021

Preprint

View full text Add to dashboard Cite

show abstract

A reciprocal-space formulation of surface hopping

Krotz

Tempelaar

2022

The Journal of Chemical Physics

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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 description of band-like phenomena by means of a truncation of the Brillouin zone. Using the Holstein and Peierls models as examples, we demonstrate the formal equivalence between real-space and reciprocal-space surface hopping and assess their accuracy against mean-field mixed quantum–classical dynamics and numerically exact results. Having very similar equations of motion, reciprocal-space surface hopping can be straightforwardly incorporated in existing (real-space) surface hopping implementations.

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Unified Dynamic Approach for Simulating Quantum Tunneling and Thermionic Emission at Metal-Organic Interfaces

Cited by 2 publications

References 71 publications

A Reciprocal-Space Formulation of Surface Hopping

A Reciprocal-Space Formulation of Surface Hopping

A reciprocal-space formulation of surface hopping

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