{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/22991"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/22991","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 pseudopotentials and metal surfaces","abstract":"Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Howard Ding (hding2@illinois.edu) on 2011-05-07T15:01:26Z Item is restricted indefinitely.","abstract_html":"Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Howard Ding (hding2@illinois.edu) on 2011-05-07T15:01:26Z Item is restricted indefinitely.","abstract_has_math":false,"creators":["Acioli, Paulo Hora"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Physics","degree_department":null,"school":null,"contributors":["Ceperley, David M."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2011,"date_issued":"2011-05-07T13:58:18Z","date_published":"2011-05-07T13:58:18Z","updated_at":"2026-07-22T22:25:21Z","subjects":["Chemistry, Physical","Physics, Molecular","Physics, Condensed Matter","Physics, Atomic"],"languages":["eng"],"rights":["Copyright 1995 Acioli, Paulo Hora"],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["AAI9624274","(UMI)AAI9624274"],"render_values":[{"text":"AAI9624274","href":null,"code":true},{"text":"(UMI)AAI9624274","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/2142/22991","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Ceperley, David M."]},{"key":"dc:creator","label":"Author","values":["Acioli, Paulo Hora"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2011-05-07T13:58:18Z","10000-01-01","1995"]},{"key":"dc:type","label":"Dc Type","values":["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."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Chemistry, Physical","Physics, Molecular","Physics, Condensed Matter","Physics, Atomic"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 1995 Acioli, Paulo Hora"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["AAI9624274","(UMI)AAI9624274","http://hdl.handle.net/2142/22991"]}]},{"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 Howard Ding (hding2@illinois.edu) on 2011-05-07T15:01:26Z Item is restricted indefinitely.","Quantum Monte Carlo has been established as a powerful computational tool to study quantum many-body systems. It has been successfully applied to small atoms and molecules, the electron gas, hydrogen at high pressures, silicon and carbon clusters, solid silicon and jellium surfaces. The importance of quantum Monte Carlo for these systems is the very accurate treatment of electronic correlation and in the case of hydrogen the direct treatment of the zero-point motion of protons.","In this thesis we propose a method of generating pseudopotentials from correlated wave functions, based on the properties of the one-body density matrix and its natural orbitals. We used quantum Monte Carlo techniques to investigate the influence of electronic correlation in obtaining the one-body density matrix and natural orbitals of lithium, carbon and neon, and their influence in the generation of pseudopotentials.","In the second part of this work we applied quantum Monte Carlo methods for the study of highly inhomogeneous systems, namely metal surfaces. We did a study of jellium surfaces at a range of densities representative of metals in Nature. In this work we were concerned to learn more about the nature of the wave function and correlation effects in such systems. Such understanding is very important in the construction of wave functions for real metals and in the development and improvement of approximations used in density functional theory. We present results for electronic densities, pair correlation functions and surfaces energies. The results obtained in such calculations provide important benchmarks for other methods.","Made available in DSpace on 2011-05-07T13:58:18Z (GMT). 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It has been successfully applied to small atoms and molecules, the electron gas, hydrogen at high pressures, silicon and carbon clusters, solid silicon and jellium surfaces. The importance of quantum Monte Carlo for these systems is the very accurate treatment of electronic correlation and in the case of hydrogen the direct treatment of the zero-point motion of protons.","In this thesis we propose a method of generating pseudopotentials from correlated wave functions, based on the properties of the one-body density matrix and its natural orbitals. We used quantum Monte Carlo techniques to investigate the influence of electronic correlation in obtaining the one-body density matrix and natural orbitals of lithium, carbon and neon, and their influence in the generation of pseudopotentials.","In the second part of this work we applied quantum Monte Carlo methods for the study of highly inhomogeneous systems, namely metal surfaces. We did a study of jellium surfaces at a range of densities representative of metals in Nature. In this work we were concerned to learn more about the nature of the wave function and correlation effects in such systems. Such understanding is very important in the construction of wave functions for real metals and in the development and improvement of approximations used in density functional theory. We present results for electronic densities, pair correlation functions and surfaces energies. The results obtained in such calculations provide important benchmarks for other methods.","Made available in DSpace on 2011-05-07T13:58:18Z (GMT). No. of bitstreams: 2 license.txt: 4922 bytes, checksum: 910b249b4beec47e7ab768910c8f966f (MD5) 9624274.pdf: 5053196 bytes, checksum: 1a5ebe87e3d8ffb07722ed357373d4fb (MD5) Previous issue date: 1995","Restriction data tranferred 2014-07-01T11:29:08-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: ETDs are only available to UIUC Users without author permission","ETDs are only available to UIUC Users without author permission","U of I Only"],"dc:identifier":["AAI9624274","(UMI)AAI9624274","http://hdl.handle.net/2142/22991"],"dc:language":["eng"],"dc:rights":["Copyright 1995 Acioli, Paulo Hora"],"dc:subject":["Chemistry, Physical","Physics, Molecular","Physics, Condensed Matter","Physics, Atomic"],"dc:title":["A quantum Monte Carlo study of pseudopotentials and metal surfaces"],"dc:type":["text"],"thesis:degree_discipline":["Physics"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:25:21Z"}