Properties and Applications of Electronic Molecular Phase-Space Functions

  • Dahl, Jens Peder (Project Manager)
  • Springborg, Michael (Project Participant)

Project Details

Description

A very intuitive representation of quantum-mechanical state vectors is obtained when one works in phase space and introduces the Wigner distribution function, which has the position and momentum densities as proper marginals.
In the past, we have evaluated and analyzed the electronic Wigner functions for a number of atoms and small molecules. By averaging a Wigner function with the dynamical phase-space functions corresponding to the kinetic energy or the two-particle exchange energy over the momentum variables, one may obtain well-defined densities in position space for these quantities, so-called local densities, as we showed several years ago. We are now extending our work on Wigner functions and local densities in order to evaluate their use in many-electron density functional theories which today form the basis for much work on electronic structures.
The project is partly financed by a grant from The Danish Natural Sciences Research Council (SNF).
StatusActive
Effective start/end date01/01/1994 → …