Spin-mapping approach for nonadiabatic molecular dynamics

• Published in: The Journal of chemical physics Vol. 151; no. 4; pp. 044119 - 44132
• Main Authors: Runeson, Johan E., Richardson, Jeremy O.
• Format: Journal Article
• Language: English
• Published: United States American Institute of Physics 28.07.2019
• Subjects: Computer simulation; Correlation analysis; Electron states; Harmonic oscillators; Mapping; Molecular dynamics; Operators (mathematics); Spin dynamics; Zero point energy

We propose a trajectory-based method for simulating nonadiabatic dynamics in molecular systems with two coupled electronic states. Employing a quantum-mechanically exact mapping of the two-level problem to a spin-12 coherent state, we use the Stratonovich-Weyl transform to construct a classical phas...