HTML version of Scripted Foils prepared 29 December 1996

Foil 8 Examples of Full Matrices in Chemistry

From CPS615-Linear Programming and Whirlwind Full Matrix Discussion Delivered Lectures of CPS615 Basic Simulation Track for Computational Science -- 5 Decemr 96. by Geoffrey C. Fox *
Secs 64.8
1 Full matrices come from "operators" which link several (~all) basis states used in expressing general state.
2 Examples from Chemistry:
3 Operator is Hamiltonian H with matrix elements,
4 States can be labelled by many quantities:
  • positions of electrons
  • number of electrons
  • orbits of electrons
  • vibrational modes
  • chemical compound
  • "channel" etc.
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