Basic HTML version of Foils prepared 6 December 96

Foil 4 Examples of Full Matrices in Chemistry

From Full Matrices - December 4, 1995 CPS615 Basic Simulation Track for Computational Science -- Fall Semester 95. by Geoffrey C. Fox, Nancy J. McCracken
Full matrices come from "operators" which link several (~all) basis states used in expressing general state.
Examples from Chemistry:
Operator is Hamiltonian H with matrix elements,
States can be labelled by many quantities:
  • positions of electrons
  • number of electrons
  • orbits of electrons
  • vibrational modes
  • chemical compound
  • "channel" etc.

© on Tue Oct 7 1997