Generalized discrete truncated Wigner approximation for nonadiabatic quantum-classical dynamics
Abstract
Nonadiabatic molecular dynamics occur in a wide range of chemical reactions and femtochemistry experiments involving electronically excited states. These dynamics are hard to treat numerically as the system's complexity increases and it is thus desirable to have accurate yet affordable methods for their simulation. Here, we introduce a linearized semiclassical method, the generalized discrete truncated Wigner approximation (GDTWA), which is...
Paper Details
Title
Generalized discrete truncated Wigner approximation for nonadiabatic quantum-classical dynamics
Published Date
Jul 12, 2021
Volume
155
Issue
2
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