Quantum Monte Carlo for Transition Metal Systems: Method Developments and Applications

Show simple item record

dc.contributor.advisor Dean J Lee, Committee Member en_US
dc.contributor.advisor Lubos Mitas, Committee Chair en_US
dc.contributor.advisor Kazufumi Ito, Committee Member en_US
dc.contributor.advisor Marco Buongiorno-Nardelli, Committee Member en_US
dc.contributor.author Wagner, Lucas Kyle en_US
dc.date.accessioned 2010-04-02T18:50:39Z
dc.date.available 2010-04-02T18:50:39Z
dc.date.issued 2007-02-13 en_US
dc.identifier.other etd-11062006-212613 en_US
dc.identifier.uri http://www.lib.ncsu.edu/resolver/1840.16/4280
dc.description.abstract Quantum Monte Carlo (QMC) is a powerful computational tool to study correlated systems of electrons, allowing us to explicitly treat many-body interactions with favorable scaling in the number of particles. It has been regarded as a benchmark tool for condensed matter systems containing elements from the first and second row of the periodic table. It holds particular promise for the more complicated transition metals, because QMC treats the correlations between electrons explicitly, and has a computational cost that scales well with the system size. We have developed a QMC framework that is capable of simulating systems containing many electrons efficiently, through advanced algorithms and parallel operation. This framework includes a QMC program using state of the art methods that make many interesting quantities available. We apply a method of finding the minimum and other properties of the potential energy surface in the face of stochastic noise using Bayesian inference and the total energy. We apply these developments to several transition metal systems, including the first five transition metal monoxide molecules and two interesting ABO3 perovskite solids: BaTiO3 and BiFeO3. Where experiment is available, QMC is generally in agreement with a few exceptions that are discussed. In the case where experiment is unavailable, it makes predictions that can help us understand somewhat ambiguous experimental results. en_US
dc.rights I hereby certify that, if appropriate, I have obtained and attached hereto a written permission statement from the owner(s) of each third party copyrighted matter to be included in my thesis, dis sertation, or project report, allowing distribution as specified below. I certify that the version I submitted is the same as that approved by my advisory committee. I hereby grant to NC State University or its agents the non-exclusive license to archive and make accessible, under the conditions specified below, my thesis, dissertation, or project report in whole or in part in all forms of media, now or hereafter known. I retain all other ownership rights to the copyright of the thesis, dissertation or project report. I also retain the right to use in future works (such as articles or books) all or part of this thesis, dissertation, or project report. en_US
dc.subject condensed matter en_US
dc.subject quantum physics en_US
dc.title Quantum Monte Carlo for Transition Metal Systems: Method Developments and Applications en_US
dc.degree.name PhD en_US
dc.degree.level dissertation en_US
dc.degree.discipline Physics en_US

Files in this item

Files Size Format View
etd.pdf 2.998Mb PDF View/Open

This item appears in the following Collection(s)

Show simple item record