A Reciprocal-Space Formulation of Surface Hopping
arXiv:2110.13777 · doi:10.1063/5.0076070
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 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.
arXiv comment13 pages, 9 figures
References in corpus (16)
- Atomically thin MoS2: A new direct-gap semiconductor
- Screening and Many-Body Effects in Two-Dimensional Crystals: Monolayer MoS
- Phonon-assisted Photoluminescence from Dark Excitons in Monolayers of Transition Metal Dichalcogenides
- Exciton-phonon coupling in MoSe2 monolayers
- Strongly coupled coherent phonons in single-layer MoS
- Removing instabilities in the hierarchical equations of motion: exact and approximate projection approaches
- Many-Body Simulation of Two-Dimensional Electronic Spectroscopy of Excitons and Trions in Monolayer Transition-Metal Dichalcogenides
- Exciton-phonon coupling strength in single-layer MoSe2 at room temperature
- On the accuracy of surface hopping dynamics in condensed phase non-adiabatic problems
- On the Munn-Silbey approach to polaron transport with off-diagonal coupling
- Polaron dynamics with off-diagonal coupling: beyond the Ehrenfest approximation
- Theory of absorption lineshape in monolayers of transition metal dichalcogenides
- An extension of the fewest switches surface hopping algorithm to complex Hamiltonians and photophysics in magnetic fields: Berry's phase and "magnetic" forces
- Path integral molecular dynamics with surface hopping for thermal equilibrium sampling of nonadiabatic systems
- A Reciprocal-Space Formulation of Mixed Quantum-Classical Dynamics
- Unified dynamic approach for simulating quantum tunneling and thermionic emission at metal/organic interface