Ab initio correlation calculation for metallic lithium
Ab initio correlation calculations for the ground state of metallic lithium are reported. They are based on Hartree–Fock calculations with the program Crystal and are carried out with the local Ansatz. The electrons are found to be weakly correlated. Long range correlations can be well treated in a...
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Veröffentlicht in: | The Journal of chemical physics 1993-11, Vol.99 (9), p.6799-6809 |
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description | Ab initio correlation calculations for the ground state of metallic lithium are reported. They are based on Hartree–Fock calculations with the program Crystal and are carried out with the local Ansatz. The electrons are found to be weakly correlated. Long range correlations can be well treated in a real space representation, but sizeable corrections to the linearized coupled cluster approximation are expected for the energy. Other quantities such as charge distribution, equilibrium distance, and bulk modulus are given as well. |
doi_str_mv | 10.1063/1.465823 |
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They are based on Hartree–Fock calculations with the program Crystal and are carried out with the local Ansatz. The electrons are found to be weakly correlated. Long range correlations can be well treated in a real space representation, but sizeable corrections to the linearized coupled cluster approximation are expected for the energy. Other quantities such as charge distribution, equilibrium distance, and bulk modulus are given as well.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.465823</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>Woodbury, NY: American Institute of Physics</publisher><subject>Applied sciences ; Collective effects ; Condensed matter: electronic structure, electrical, magnetic, and optical properties ; Condensed matter: structure, mechanical and thermal properties ; Crystal binding; cohesive energy ; Crystalline state (including molecular motions in solids) ; Electron states ; Exact sciences and technology ; Exchange, correlation, dielectric and magnetic functions, plasmons ; Metals. Metallurgy ; Physics ; Structure of solids and liquids; crystallography</subject><ispartof>The Journal of chemical physics, 1993-11, Vol.99 (9), p.6799-6809</ispartof><rights>1994 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c254t-cb8a566621ef19c58864ea242ad4f0d1b511db714406fb489c8f4b8ac394af013</citedby><cites>FETCH-LOGICAL-c254t-cb8a566621ef19c58864ea242ad4f0d1b511db714406fb489c8f4b8ac394af013</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=3867232$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>HEILINGBRUNNER, A</creatorcontrib><creatorcontrib>STOLLHOFF, G</creatorcontrib><title>Ab initio correlation calculation for metallic lithium</title><title>The Journal of chemical physics</title><description>Ab initio correlation calculations for the ground state of metallic lithium are reported. They are based on Hartree–Fock calculations with the program Crystal and are carried out with the local Ansatz. The electrons are found to be weakly correlated. Long range correlations can be well treated in a real space representation, but sizeable corrections to the linearized coupled cluster approximation are expected for the energy. Other quantities such as charge distribution, equilibrium distance, and bulk modulus are given as well.</description><subject>Applied sciences</subject><subject>Collective effects</subject><subject>Condensed matter: electronic structure, electrical, magnetic, and optical properties</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Crystal binding; cohesive energy</subject><subject>Crystalline state (including molecular motions in solids)</subject><subject>Electron states</subject><subject>Exact sciences and technology</subject><subject>Exchange, correlation, dielectric and magnetic functions, plasmons</subject><subject>Metals. Metallurgy</subject><subject>Physics</subject><subject>Structure of solids and liquids; crystallography</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1993</creationdate><recordtype>article</recordtype><recordid>eNo9jzFPwzAUhC0EEqEg8RMyMLCkvGc7L_ZYVVCQKrHAHDmOLYycpLLTgX9PUCumu-G70x1j9whrBBJPuJZUKy4uWIGgdNWQhktWAHCsNAFds5ucvwEAGy4LRpuuDGOYw1TaKSUXzWLH0ppoj2fvp1QObjYxBlvGMH-F43DLrryJ2d2ddcU-X54_tq_V_n33tt3sK8trOVe2U6YmIo7Oo7a1UiSd4ZKbXnrosasR-65BKYF8J5W2ysslY4WWxgOKFXs89do05Zycbw8pDCb9tAjt398W29PfBX04oQeTl_k-mdGG_M8LRQ0XXPwCE1VTmg</recordid><startdate>19931101</startdate><enddate>19931101</enddate><creator>HEILINGBRUNNER, A</creator><creator>STOLLHOFF, G</creator><general>American Institute of Physics</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>19931101</creationdate><title>Ab initio correlation calculation for metallic lithium</title><author>HEILINGBRUNNER, A ; STOLLHOFF, G</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c254t-cb8a566621ef19c58864ea242ad4f0d1b511db714406fb489c8f4b8ac394af013</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1993</creationdate><topic>Applied sciences</topic><topic>Collective effects</topic><topic>Condensed matter: electronic structure, electrical, magnetic, and optical properties</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Crystal binding; cohesive energy</topic><topic>Crystalline state (including molecular motions in solids)</topic><topic>Electron states</topic><topic>Exact sciences and technology</topic><topic>Exchange, correlation, dielectric and magnetic functions, plasmons</topic><topic>Metals. Metallurgy</topic><topic>Physics</topic><topic>Structure of solids and liquids; crystallography</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>HEILINGBRUNNER, A</creatorcontrib><creatorcontrib>STOLLHOFF, G</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>HEILINGBRUNNER, A</au><au>STOLLHOFF, G</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Ab initio correlation calculation for metallic lithium</atitle><jtitle>The Journal of chemical physics</jtitle><date>1993-11-01</date><risdate>1993</risdate><volume>99</volume><issue>9</issue><spage>6799</spage><epage>6809</epage><pages>6799-6809</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>Ab initio correlation calculations for the ground state of metallic lithium are reported. They are based on Hartree–Fock calculations with the program Crystal and are carried out with the local Ansatz. The electrons are found to be weakly correlated. Long range correlations can be well treated in a real space representation, but sizeable corrections to the linearized coupled cluster approximation are expected for the energy. Other quantities such as charge distribution, equilibrium distance, and bulk modulus are given as well.</abstract><cop>Woodbury, NY</cop><pub>American Institute of Physics</pub><doi>10.1063/1.465823</doi><tpages>11</tpages></addata></record> |
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subjects | Applied sciences Collective effects Condensed matter: electronic structure, electrical, magnetic, and optical properties Condensed matter: structure, mechanical and thermal properties Crystal binding cohesive energy Crystalline state (including molecular motions in solids) Electron states Exact sciences and technology Exchange, correlation, dielectric and magnetic functions, plasmons Metals. Metallurgy Physics Structure of solids and liquids crystallography |
title | Ab initio correlation calculation for metallic lithium |
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