Quantities T sub s ( n ) and T sub c ( n ) in density-functional theory
Levy's constrained-search procedure (Proc. Natl. Acad. Sci. U.S, North 76, 6062 (1979)) is employed to show how to determine Kohn-Sham and Hartree-Fock-Kohn-Sham orbitals and kinetic energies {ital T}{sub {ital s}} and {ital T}{sub {ital c}}, for the two-electron, four-electron, and the general...
Gespeichert in:
| Veröffentlicht in: | Physical review. A, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 1992-09, Vol.46:5 |
|---|---|
| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | |
|---|---|
| container_issue | |
| container_start_page | |
| container_title | Physical review. A, Atomic, molecular, and optical physics |
| container_volume | 46:5 |
| creator | Zhao, Q. Parr, R.G. |
| description | Levy's constrained-search procedure (Proc. Natl. Acad. Sci. U.S, North 76, 6062 (1979)) is employed to show how to determine Kohn-Sham and Hartree-Fock-Kohn-Sham orbitals and kinetic energies {ital T}{sub {ital s}} and {ital T}{sub {ital c}}, for the two-electron, four-electron, and the general case starting from the electron density. Numerical results are presented for the species H{sup {minus}} through {ital F}{sup 7+} and the atom Be. The Pauli potential is also determined for Be. The small differences among Kohn-Sham, Hartree-Fock, and Hartree-Fock-Kohn-Sham orbitals suggest that determination of Kohn-Sham orbitals from the density in this way is an attractive procedure for getting an orbital description from an electron density. |
| doi_str_mv | 10.1103/PhysRevA.46.2337 |
| format | Article |
| fullrecord | <record><control><sourceid>osti</sourceid><recordid>TN_cdi_osti_scitechconnect_7082498</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>7082498</sourcerecordid><originalsourceid>FETCH-osti_scitechconnect_70824983</originalsourceid><addsrcrecordid>eNqNijsLwjAURoMo-NwdL046tCZp7GMU8TGqdC81TWmk3II3FfrvVegP8FvO4fAxthTcF4IH22vV0d28974KfRkE0YBNBE-UJ0Iphz_fcU8mKhqzKdGTf6fiZMLOtzZHZ501BClQ-wCCNSBsIMeiL7ovFqEwSNZ1XtmidrbBvAZXmebVzdmozGsyi54ztjod08PFa8jZjLR1Rle6QTTaZRGPpUri4K_TB0DQQGQ</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Quantities T sub s ( n ) and T sub c ( n ) in density-functional theory</title><source>American Physical Society Journals</source><creator>Zhao, Q. ; Parr, R.G.</creator><creatorcontrib>Zhao, Q. ; Parr, R.G.</creatorcontrib><description>Levy's constrained-search procedure (Proc. Natl. Acad. Sci. U.S, North 76, 6062 (1979)) is employed to show how to determine Kohn-Sham and Hartree-Fock-Kohn-Sham orbitals and kinetic energies {ital T}{sub {ital s}} and {ital T}{sub {ital c}}, for the two-electron, four-electron, and the general case starting from the electron density. Numerical results are presented for the species H{sup {minus}} through {ital F}{sup 7+} and the atom Be. The Pauli potential is also determined for Be. The small differences among Kohn-Sham, Hartree-Fock, and Hartree-Fock-Kohn-Sham orbitals suggest that determination of Kohn-Sham orbitals from the density in this way is an attractive procedure for getting an orbital description from an electron density.</description><identifier>ISSN: 1050-2947</identifier><identifier>EISSN: 1094-1622</identifier><identifier>DOI: 10.1103/PhysRevA.46.2337</identifier><language>eng</language><publisher>United States</publisher><subject>ALKALINE EARTH METALS ; ANIONS ; ATOMIC AND MOLECULAR PHYSICS ; ATOMS ; BERYLLIUM ; CHARGED PARTICLES ; EIGENVALUES ; ELECTRONIC STRUCTURE ; ELEMENTS ; ENERGY LEVELS ; GROUND STATES ; HYDROGEN IONS ; HYDROGEN IONS 1 MINUS ; IONS ; METALS 664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)</subject><ispartof>Physical review. A, Atomic, molecular, and optical physics, 1992-09, Vol.46:5</ispartof><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>230,314,776,780,881,27901,27902</link.rule.ids><backlink>$$Uhttps://www.osti.gov/biblio/7082498$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Zhao, Q.</creatorcontrib><creatorcontrib>Parr, R.G.</creatorcontrib><title>Quantities T sub s ( n ) and T sub c ( n ) in density-functional theory</title><title>Physical review. A, Atomic, molecular, and optical physics</title><description>Levy's constrained-search procedure (Proc. Natl. Acad. Sci. U.S, North 76, 6062 (1979)) is employed to show how to determine Kohn-Sham and Hartree-Fock-Kohn-Sham orbitals and kinetic energies {ital T}{sub {ital s}} and {ital T}{sub {ital c}}, for the two-electron, four-electron, and the general case starting from the electron density. Numerical results are presented for the species H{sup {minus}} through {ital F}{sup 7+} and the atom Be. The Pauli potential is also determined for Be. The small differences among Kohn-Sham, Hartree-Fock, and Hartree-Fock-Kohn-Sham orbitals suggest that determination of Kohn-Sham orbitals from the density in this way is an attractive procedure for getting an orbital description from an electron density.</description><subject>ALKALINE EARTH METALS</subject><subject>ANIONS</subject><subject>ATOMIC AND MOLECULAR PHYSICS</subject><subject>ATOMS</subject><subject>BERYLLIUM</subject><subject>CHARGED PARTICLES</subject><subject>EIGENVALUES</subject><subject>ELECTRONIC STRUCTURE</subject><subject>ELEMENTS</subject><subject>ENERGY LEVELS</subject><subject>GROUND STATES</subject><subject>HYDROGEN IONS</subject><subject>HYDROGEN IONS 1 MINUS</subject><subject>IONS</subject><subject>METALS 664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)</subject><issn>1050-2947</issn><issn>1094-1622</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1992</creationdate><recordtype>article</recordtype><recordid>eNqNijsLwjAURoMo-NwdL046tCZp7GMU8TGqdC81TWmk3II3FfrvVegP8FvO4fAxthTcF4IH22vV0d28974KfRkE0YBNBE-UJ0Iphz_fcU8mKhqzKdGTf6fiZMLOtzZHZ501BClQ-wCCNSBsIMeiL7ovFqEwSNZ1XtmidrbBvAZXmebVzdmozGsyi54ztjod08PFa8jZjLR1Rle6QTTaZRGPpUri4K_TB0DQQGQ</recordid><startdate>19920901</startdate><enddate>19920901</enddate><creator>Zhao, Q.</creator><creator>Parr, R.G.</creator><scope>OTOTI</scope></search><sort><creationdate>19920901</creationdate><title>Quantities T sub s ( n ) and T sub c ( n ) in density-functional theory</title><author>Zhao, Q. ; Parr, R.G.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-osti_scitechconnect_70824983</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1992</creationdate><topic>ALKALINE EARTH METALS</topic><topic>ANIONS</topic><topic>ATOMIC AND MOLECULAR PHYSICS</topic><topic>ATOMS</topic><topic>BERYLLIUM</topic><topic>CHARGED PARTICLES</topic><topic>EIGENVALUES</topic><topic>ELECTRONIC STRUCTURE</topic><topic>ELEMENTS</topic><topic>ENERGY LEVELS</topic><topic>GROUND STATES</topic><topic>HYDROGEN IONS</topic><topic>HYDROGEN IONS 1 MINUS</topic><topic>IONS</topic><topic>METALS 664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)</topic><toplevel>online_resources</toplevel><creatorcontrib>Zhao, Q.</creatorcontrib><creatorcontrib>Parr, R.G.</creatorcontrib><collection>OSTI.GOV</collection><jtitle>Physical review. A, Atomic, molecular, and optical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Zhao, Q.</au><au>Parr, R.G.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Quantities T sub s ( n ) and T sub c ( n ) in density-functional theory</atitle><jtitle>Physical review. A, Atomic, molecular, and optical physics</jtitle><date>1992-09-01</date><risdate>1992</risdate><volume>46:5</volume><issn>1050-2947</issn><eissn>1094-1622</eissn><abstract>Levy's constrained-search procedure (Proc. Natl. Acad. Sci. U.S, North 76, 6062 (1979)) is employed to show how to determine Kohn-Sham and Hartree-Fock-Kohn-Sham orbitals and kinetic energies {ital T}{sub {ital s}} and {ital T}{sub {ital c}}, for the two-electron, four-electron, and the general case starting from the electron density. Numerical results are presented for the species H{sup {minus}} through {ital F}{sup 7+} and the atom Be. The Pauli potential is also determined for Be. The small differences among Kohn-Sham, Hartree-Fock, and Hartree-Fock-Kohn-Sham orbitals suggest that determination of Kohn-Sham orbitals from the density in this way is an attractive procedure for getting an orbital description from an electron density.</abstract><cop>United States</cop><doi>10.1103/PhysRevA.46.2337</doi></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1050-2947 |
| ispartof | Physical review. A, Atomic, molecular, and optical physics, 1992-09, Vol.46:5 |
| issn | 1050-2947 1094-1622 |
| language | eng |
| recordid | cdi_osti_scitechconnect_7082498 |
| source | American Physical Society Journals |
| subjects | ALKALINE EARTH METALS ANIONS ATOMIC AND MOLECULAR PHYSICS ATOMS BERYLLIUM CHARGED PARTICLES EIGENVALUES ELECTRONIC STRUCTURE ELEMENTS ENERGY LEVELS GROUND STATES HYDROGEN IONS HYDROGEN IONS 1 MINUS IONS METALS 664100 -- Theory of Electronic Structure of Atoms & Molecules-- (1992-) |
| title | Quantities T sub s ( n ) and T sub c ( n ) in density-functional theory |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-15T15%3A31%3A47IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-osti&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Quantities%20T%20sub%20s%20(%20n%20)%20and%20T%20sub%20c%20(%20n%20)%20in%20density-functional%20theory&rft.jtitle=Physical%20review.%20A,%20Atomic,%20molecular,%20and%20optical%20physics&rft.au=Zhao,%20Q.&rft.date=1992-09-01&rft.volume=46:5&rft.issn=1050-2947&rft.eissn=1094-1622&rft_id=info:doi/10.1103/PhysRevA.46.2337&rft_dat=%3Costi%3E7082498%3C/osti%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rfr_iscdi=true |