Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix.
Communication: Wigner functions in action-angle variables, Bohr-Sommerfeld quantization, the Heisenberg correspondence principle, and a symmetrical quasi-classical approach to the full electronic density matrix.
W. Miller,Stephen J. Cotton
2016 · DOI: 10.1063/1.4961551
Journal of Chemical Physics · 58 Citations
TLDR
Use of the Wigner function (obtained directly) in a-a variables shows how the standard SQC/MM approach can be used to obtain off-diagonal elements of the electronic density matrix by processing in a different way the same set of trajectories already used (in the SQC /MM methodology) to obtain the diagonal elements.
