Quantum Monte Carlo Methods for First Principles Simulation of Liquid Water
Gergely, John Robert
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https://hdl.handle.net/2142/80610
Description
Title
Quantum Monte Carlo Methods for First Principles Simulation of Liquid Water
Author(s)
Gergely, John Robert
Issue Date
2009
Doctoral Committee Chair(s)
Richard Martin
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
Finally, and most generally, autocorrelation times for energies and structural properties are very long, on the order of thousands of Monte Carlo cycles or picoseconds of Molecular Dynamics integration. Thus a great deal of computational effort is required to generate statistically independent, well-converged data. This problem affects all water simulations, but the implications are most severe for ab initio methods, where the cost for a single simulation step is very high to begin with. We describe a number of approaches to address this challenge and their utility and outlook.
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