Quantum Monte Carlo for Molecules.
Abstract
Of particular interest to molecular physics are the quantum mechanical Monte Carlo (or QMC) methods. What we mean by QMC is a Monte Carlo procedure for solving the Schrodinger equation statistically by the simulation of an appropriate random process. The formal similarity of the Schrodinger equation with a diffusion equation allows one to calculate quantum mechanical expectation values as Monte Carlo averages over an ensemble of random walks. The method is procedurally quite simple. As a result, QMC provides an attractive alternative to the conventional variational and perturbation-theoretic techniques used in physics and chemistry. Progress in the report year on the evaluation of (1) molecular properties, (2) energy derivatives with respect to coordinates, and (3) excited states with the same symmetry as the gound state is described.
Document Details
- Document Type
- Technical Report
- Publication Date
- Nov 01, 1985
- Accession Number
- ADA161091
Entities
People
- Peter J. Reynolds
- William A. Lester Jr.
Organizations
- University of California, Berkeley