Cyrus Umrigar
Wave function optimization; Metropolis Monte Carlo

  1. Lecture 1: Generalized Metropolis algorithm
    1. Although the Metropolis method is the simplest of the quantum Monte Carlo methods, one can exploit the large degree of freedom in the choice of the proposal matrix to greatly enhance the efficiency of the method. This lecture picks up where Peter leaves off and describes, for a particular set of applications (electronic structure calculations of atoms, molecules and solids), specific choices for the proposal matrix and the autocorrelation times that result.
  2. Lecture 2: QMC wavefunctions and their optimization
    1. The functional forms of wavefunctions used in QMC electronic structure calculations and the relationship to configuration interaction wavefunctions. Cusp conditions. Spin contamination.
    2. Optimization of the parameters of trial wavefunctions by variance minimization and related techniques.
NATO ASI, Cornell Theory Center,

Last modified: Thu Jun 11 17:20:05 EDT 1998