Two aspects of quantum monte carlo: Determination of accurate wavefunctions and determination of potential energy surfaces of molecules
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
Research Area
Group (Lab)
Cyrus Umrigar Group