Quantum Monte Carlo Methods for First Principles Simulation of Liquid Water

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Physics

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2015

Author dc:creator

• Gergely, John Robert

Contributors dc:contributor

• Richard Martin

• Physics, Condensed Matter

Language dc:language

eng

Identifier

(MiAaPQ)AAI3392021

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/80610