Interface between Quantum Chemistry and Electron Dynamics (cont)
Putting electron continuum in structure codes opens opportunities for new formalisms based on
- EOM CC (calculates directly differences in energy)
- Greens fcn propagator and MBPT methods
Attacking problem of collisions with molecules in condensed media can then leverage work in electronic structure of solutes
Not sensible to build new electron scattering formalisms outside of quantum chemistry codes
Are benchmark systems important (H2O good theory benchmark? A fragment or radical?) ???
Direct evaluation of summed or average dynamical quantities e.g. rate constants?
Electron-ion dissociative recombination