Density functional theory is an alternative quantum mechanical theory that offers simple ways of performing calculations of the electronic properties of matter. Many different methods derive from density functional theory. The most appealing for its simplicity and rigor is the theory of Kohn and Sham. In this thesis I propose new methods in density-functional theory that are helpful to address some important problems in the application of the local-density approximation within Kohn-Sham DFT to the analysis of ground-states and dynamical properties of electronic systems.
","abstract_html":"<p>Density functional theory is an alternative quantum mechanical theory that offers simple ways of performing calculations of the electronic properties of matter. Many different methods derive from density functional theory. The most appealing for its simplicity and rigor is the theory of Kohn and Sham. In this thesis I propose new methods in density-functional theory that are helpful to address some important problems in the application of the local-density approximation within Kohn-Sham DFT to the analysis of ground-states and dynamical properties of electronic systems.</p>","abstract_has_math":false,"creators":["Mosquera-Tabares, Martin A"],"institution":null,"degree_name":"Doctor of Philosophy (PhD)","degree_level":"Dissertation","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":["Adam Wasserman","Suzzane C. Bart","Sabre Kais","Garth J. Simpson"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2014,"date_issued":"2014-10-01T07:00:00Z","date_published":"2014-10-01T07:00:00Z","updated_at":"2026-07-24T03:53:34Z","subjects":["Atomic, Molecular and Optical Physics","Physics"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://docs.lib.purdue.edu/open_access_dissertations/336","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Adam Wasserman","Suzzane C. Bart","Sabre Kais","Garth J. Simpson"]},{"key":"dc:creator","label":"Author","values":["Mosquera-Tabares, Martin A"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Doctor of Philosophy (PhD)"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Atomic, Molecular and Optical Physics","Physics"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://docs.lib.purdue.edu/open_access_dissertations/336"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["Density functional theory is an alternative quantum mechanical theory that offers simple ways of performing calculations of the electronic properties of matter. Many different methods derive from density functional theory. The most appealing for its simplicity and rigor is the theory of Kohn and Sham. In this thesis I propose new methods in density-functional theory that are helpful to address some important problems in the application of the local-density approximation within Kohn-Sham DFT to the analysis of ground-states and dynamical properties of electronic systems.
"]},{"key":"dc:title","label":"Title","values":["Theory of density functionals"]}]}],"canonical_facts":{"dc:contributor":["Adam Wasserman","Suzzane C. Bart","Sabre Kais","Garth J. Simpson"],"dc:creator":["Mosquera-Tabares, Martin A"],"dc:description.abstract":["Density functional theory is an alternative quantum mechanical theory that offers simple ways of performing calculations of the electronic properties of matter. Many different methods derive from density functional theory. The most appealing for its simplicity and rigor is the theory of Kohn and Sham. In this thesis I propose new methods in density-functional theory that are helpful to address some important problems in the application of the local-density approximation within Kohn-Sham DFT to the analysis of ground-states and dynamical properties of electronic systems.
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