{"id":"https://openalex.org/W3215020931","doi":null,"title":"Automated Optimization of Pseudopotentials for Faster and More Accurate Plane Wave Density Functional Theory Calculations in Materials","display_name":"Automated Optimization of Pseudopotentials for Faster and More Accurate Plane Wave Density Functional Theory Calculations in Materials","publication_year":2019,"publication_date":"2019-05-20","ids":{"openalex":"https://openalex.org/W3215020931","mag":"3215020931"},"language":"en","primary_location":{"id":"mag:3215020931","doi":null,"is_oa":false,"landing_page_url":"https://ir.vanderbilt.edu/handle/1803/12328","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},"volume":null,"type":"dissertation","is_traditional":true,"indexed_in":[],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5029678138","display_name":"Casey N. Brock","orcid":"https://orcid.org/0009-0004-7777-911X","observed_orcids":["https://orcid.org/0009-0004-7777-911X"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Casey N. Brock","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5029678138"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8827999830245972,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.8827999830245972,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.11580000072717667,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10054","display_name":"Parallel Computing and Optimization Techniques","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/1708","display_name":"Hardware and Architecture"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pseudopotentials","display_name":"pseudopotentials","score":0.9409999847412109},{"id":"https://openalex.org/keywords/automatic-optimization","display_name":"automated optimization","score":0.7730000019073486},{"id":"https://openalex.org/keywords/plane-wave-density-functional-theory","display_name":"plane-wave density functional theory","score":0.9539999961853027},{"id":"https://openalex.org/keywords/computational-materials","display_name":"computational materials","score":0.531000018119812},{"id":"https://openalex.org/keywords/computational-efficiency","display_name":"computational efficiency","score":0.5139999985694885}],"concepts":[{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.6325523853302002},{"id":"https://openalex.org/C40308292","wikidata":"https://www.wikidata.org/wiki/Q122518","display_name":"Plane wave","level":2,"score":0.48489075899124146},{"id":"https://openalex.org/C17825722","wikidata":"https://www.wikidata.org/wiki/Q17285","display_name":"Plane (geometry)","level":2,"score":0.4726273715496063},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.36450448632240295},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3629147410392761},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.35532146692276},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.34105104207992554},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.316390722990036},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.27924805879592896},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.16430211067199707},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.1544235646724701}],"mesh":[],"locations_count":1,"locations":[{"id":"mag:3215020931","doi":null,"is_oa":false,"landing_page_url":"https://ir.vanderbilt.edu/handle/1803/12328","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2603244582","https://openalex.org/W4229766111","https://openalex.org/W2308125837","https://openalex.org/W2606547236","https://openalex.org/W3046443917","https://openalex.org/W2244873247","https://openalex.org/W1695703141","https://openalex.org/W2246299402","https://openalex.org/W7100961684","https://openalex.org/W6904983754"],"abstract_inverted_index":null,"counts_by_year":[],"updated_date":"2026-09-21T07:43:02.447757","created_date":"2021-12-06T00:00:00"}
