The phase-space way to electronic structure theory and subsequently chemical dynamics

A phase-space electronic structure theory offers a new and powerful approach for tackling problems with coupled nuclear-electronic dynamics in a fashion that goes beyond an electronic structure theory based on the Born–Oppenheimer (BO) theory. Whereas the BO theory stipulates that we consider electronic states parameterized by nuclear position X only, i.e., molecular orbitals are functions of nuclear positions but not nuclear velocities, the phase-space (PS) theory allows for electronic states to be parameterized by both nuclear position X and nuclear momentum P (the latter being treated as a classical parameter). As a result, within a phase-space approach, one can directly recover many new features, including…

• NS
  National Science Foundation

  Award: CHE-2422858
• AF
  Air Force Office of Scientific Research

  Award: FA9550-23-1-036