{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/18880"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/18880","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"A quantum Monte Carlo study of the high pressure phases of solid hydrogen","abstract":"Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-04-26T16:48:37Z Item is restricted indefinitely.","abstract_html":"Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-04-26T16:48:37Z Item is restricted indefinitely.","abstract_has_math":false,"creators":["Natoli, Vincent Dominic"],"institution":null,"degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Physics","degree_department":null,"school":null,"contributors":["Martin, Richard M."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2011,"date_issued":"2011-04-26T16:48:36Z","date_published":"2011-04-26T16:48:36Z","updated_at":"2026-07-22T22:25:11Z","subjects":["Diffusion Monte Carlo (DMC)","Variation Monte Carlo","computational physics","high pressure","high pressure phases","solid hydrogen","hydrogen","quantum physics"],"languages":["en"],"rights":["1994 Vincent Dominic Natoli"],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["3644331"],"render_values":[{"text":"3644331","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/18880","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Martin, Richard M."]},{"key":"dc:creator","label":"Author","values":["Natoli, Vincent Dominic"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2011-04-26T16:48:36Z","10000-01-01","1994"]},{"key":"dc:type","label":"Dc Type","values":["Dissertation / Thesis","text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Physics"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Diffusion Monte Carlo (DMC)","Variation Monte Carlo","computational physics","high pressure","high pressure phases","solid hydrogen","hydrogen","quantum physics"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["1994 Vincent Dominic Natoli"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["3644331","http://hdl.handle.net/2142/18880"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-04-26T16:48:37Z Item is restricted indefinitely.","Thesis","Variational and Diffusion Monte Carlo are powerful computational methods which can afford accurate estimates of the ground state properties of quantum many-body problems. We have applied these Monte Carlo methods to the high pressure phases of solid hydrogen to elucidate those parts of the phase diagram where experimental results are inconclusive or lacking. The method allows us to treat both electrons and protons as quantum particles by incorporating them in the trial wavefunction and avoids the Born-Oppenheimer and harmonic approximations. Our trial wavefunction uses single-body solutions from a meanfield calculation coupled with standard pair potential terms to achieve the most accurate results to date. Equally accurate results were realized for calculations in the disparate insulating molecular and metallic atomic regime. We performed a study of the possible ground state structures of the atomic metallic phase of hydrogen which identifies a new family of low energy atomic structures. Another study was done on the molecular phase over the range of pressures( 40-180GPa) where recent experiments have observed spectral discontinuities and other interesting new phenomena. Particular attention was directed to determining the equation of state and orientational ordering. We find that molecular hydrogen adopts a lower symmetry insulating structure over a wide range of pressure. The results of the atomic and molecular studies are combined to draw conclusions about the molecular-atomic transition and other details about the high pressure phase diagram.","Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-04-26T16:48:36Z No. of bitstreams: 1 1994_Natoli.pdf: 2067168 bytes, checksum: 78e7ee4d34074e46b60ec062f98be19d (MD5)","Made available in DSpace on 2011-04-26T16:48:36Z (GMT). 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We have applied these Monte Carlo methods to the high pressure phases of solid hydrogen to elucidate those parts of the phase diagram where experimental results are inconclusive or lacking. The method allows us to treat both electrons and protons as quantum particles by incorporating them in the trial wavefunction and avoids the Born-Oppenheimer and harmonic approximations. Our trial wavefunction uses single-body solutions from a meanfield calculation coupled with standard pair potential terms to achieve the most accurate results to date. Equally accurate results were realized for calculations in the disparate insulating molecular and metallic atomic regime. We performed a study of the possible ground state structures of the atomic metallic phase of hydrogen which identifies a new family of low energy atomic structures. Another study was done on the molecular phase over the range of pressures( 40-180GPa) where recent experiments have observed spectral discontinuities and other interesting new phenomena. Particular attention was directed to determining the equation of state and orientational ordering. We find that molecular hydrogen adopts a lower symmetry insulating structure over a wide range of pressure. The results of the atomic and molecular studies are combined to draw conclusions about the molecular-atomic transition and other details about the high pressure phase diagram.","Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-04-26T16:48:36Z No. of bitstreams: 1 1994_Natoli.pdf: 2067168 bytes, checksum: 78e7ee4d34074e46b60ec062f98be19d (MD5)","Made available in DSpace on 2011-04-26T16:48:36Z (GMT). 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