Collaborative
Efforts Propel Quantum Monte Carlo Project Forward
For
Dr Stuart Rothstein, professor of chemistry and physics
at Brock University, quantum Monte Carlo developments
have never been more attainable. Thanks to the speed
of high performance computers at the University of Alberta,
made available through MACI, he has been able to develop
new quantum Monte Carlo methods, assisting in the theoretical
determination of atomic and molecular properties.
Quantum
Monte Carlo methods have been developed to complement
traditional methods. Quantum Monte Carlo methods have
many advantages which include rapid convergence to the
exact electron distribution, easy incorporation of features
of exact wave functions stemming from electron to electron
and electron to nuclear cusps, and explicit dependence
on interelectronic distance.
Rothstein’s
goal is to take these advantages and apply them, by
providing a systemized methodology to estimate nontrivial
physical properties of atoms and molecules, such as
high order polarizabilities and hyperpolarizabilities.
Potentially, these properties will be fundamental in
determining the molecular geometrics of products of
chemical reactions.
Rothstein
attributes much of his success to having access to high
performance technology. As the computing facilities
at Brock are minimal there would be no way his group
could develop new quantum Monte Carlo methodologies
using exclusively inhouse computers. Without access
to MACI resources, Rothstein would have to do purely
theoretical research and abandon algorithm development
all together, losing wider research applicability.
srothste@abacus.ac.BrockU.CA
http://chemiris.labs.brocku.ca/~chemweb/faculty/rothstein/
Selected
Publications
M.
Snajdr and S.M. Rothstein. How accurate are physical
properties estimated
from varianceoptimized wave functions? Accurate physical
properties
for H2, He, and LiH, J. Chem. Phys 112, 49354941,
2000.
M.
Hornik, M. Snajdr, and S.M. Rothstein. Estimating
the overlap of an approximate
with the exact wave function by quantum Monte Carlo
Methods,
J. Chem. Phys. 113, 24963498, 2000.
M.
Snajdr, J. Dwyer, and S.M. Rothstein. Histogram Filtering
as a Tool in
Global Optmization of Manybody Wave Functions,
J. Chem. Phys. 111,99719981
(1999).
V.N.
Staroverov, P.Langfelder, and S.M. Rothstein Monte
Carlo Study of Corevalence Separation Schemes,
J. Chem. Phys. 108, 28732885, 1998.
P.Langfelder,
S.M.Rothstein, and J. Vrbik. Diffusion Quantum Monte
Carlo Calculation of Nondifferential Properties for
Atomic Ground States, J. Chem. Phys. 107,
85258535, 1997.
S.M.
Rothstein, AllElectron Monte Carlo Calculations
on Heavy Atom Systems, in Recent Advances in
Quantum Monte Carlo Methods, ed. by W.A. Lester,
Jr. pp 181187, World Scientific, Singapore, 1997.
P.
Langfelder, S.M. Rothstein, and J. Vrbik. Diffusion
Quantum Monte Carlo
Calculation of Nondifferential Properties for Atomic
Ground States, J.
Chem. Phys. 107, 85258535, 1997.
