Quantum Monte Carlo methods for molecular systems: New developments and applications
Grossman, Jeffrey Curtis
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https://hdl.handle.net/2142/18852
Description
Title
Quantum Monte Carlo methods for molecular systems: New developments and applications
Author(s)
Grossman, Jeffrey Curtis
Issue Date
1996
Doctoral Committee Chair(s)
Ceperley, David M.
Department of Study
Physics
Discipline
Physics
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
quantum Monte Carlo (QMC)
correlation energy
silicon clusters
molecular systems
Language
en
Abstract
The goals of our research have been to: (i) expand the applicability of the quantum
Monte Carlo (QMC) methods to larger molecular systems and check the reliability of
traditional approaches, (ii) determine the impact of correlation energy on a variety
of systems in which correlation is important, (iii) investigate new silicon clusters
which may generate unique materials, (iv) determine the most stable C10 and C2o
clusters, (v) achieve kcal/mol accuracy for molecular reactions, and (vi) develop the
QMC methodology by improving the QMC trial functions. In order to attain these
goals, we have unambiguosly determined the role of correlation energy in silicon and
carbon systems, calculated binding energies, barrier heights, heats of formation, and
electron affinities for selected molecular systems with high accuracy, and gauged the
performance and predictability of more than ten standard methods. We have also
shown that the utilization of natural orbitals leads to a significant improvement in
the quality of the trial wavefunctions. We demonstrate that, through a combination
of advances in both accuracy and scaling, QMC is a highly attractive alternative
to the traditional methods, and for some cases it appears to be the only currently
available approach to provide parameter-free predictions for energies of systems with
more than 40 electrons.
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