Skip to main content

Two aspects of quantum monte carlo: Determination of accurate wavefunctions and determination of potential energy surfaces of molecules

Cornell Affiliated Author(s)

Author

C. Umrigar

Abstract

Two aspects of quantum Monte Carlo are discussed. First, we review a procedure for obtaining trial wavefunctions for use in quantum Monte Carlo simulations that have both smaller statistical errors and improved expectation values than commonly used functions. Second, we present a correlated sampling approach for calculating energy differences in variational Monte Carlo much more accurately than the values of the energies. This method is used to calculate the potential energy surfaces of H2 and BH. In the case of BH, at bond lengths 10% different from the reference geometry, the reduced statistical error in the relative energy results in a factor of 3000 saving in computer time. Copyright © 1989 John Wiley & Sons, Inc.

Date Published

Journal

International Journal of Quantum Chemistry

Volume

36

Issue

23 S

Number of Pages

217-230,

URL

https://www.scopus.com/inward/record.uri?eid=2-s2.0-84990717222&doi=10.1002%2fqua.560360826&partnerID=40&md5=7d0c6e189e56e6bed0b093f7c279483f

DOI

10.1002/qua.560360826

Group (Lab)

Cyrus Umrigar Group

Download citation