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Title:Quantum Monte Carlo Methods for First Principles Simulation of Liquid Water
Author(s):Gergely, John Robert
Doctoral Committee Chair(s):Richard Martin
Department / Program:Physics
Discipline:Physics
Degree Granting Institution:University of Illinois at Urbana-Champaign
Degree:Ph.D.
Genre:Dissertation
Subject(s):Physics, Condensed Matter
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.
Issue Date:2009
Type:Text
Language:English
Description:142 p.
Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2009.
URI:http://hdl.handle.net/2142/80610
Other Identifier(s):(MiAaPQ)AAI3392021
Date Available in IDEALS:2015-09-25
Date Deposited:2009


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