Monte Carlo Methods: Application to Hydrogen Gas and Hard Spheres
Dewing, Mark Douglas
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https://hdl.handle.net/2142/80694
Description
Title
Monte Carlo Methods: Application to Hydrogen Gas and Hard Spheres
Author(s)
Dewing, Mark Douglas
Issue Date
2001
Doctoral Committee Chair(s)
Ceperley, David M.
Department of Study
Physics
Discipline
Physics
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Physics, Condensed Matter
Language
eng
Abstract
The challenges in constructing an efficient CEIMC simulation center mostly around the noisy results generated from the QMC computations of the electronic energy. We introduce two complementary techniques, one for tolerating the noise and the other for reducing it. The penalty method modifies the Metropolis acceptance ratio to tolerate noise without introducing a bias in the simulation of the nuclei. For reducing the noise, we introduce the two-sided energy difference method, which uses correlated sampling to compute the energy change associated with a trial move of the nuclear coordinates. Unlike the standard reweighting method, it remains stable as the energy difference increases.
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