Effect of self-consistency on quasiparticles in solids

<!DOCTYPE html>     <html class="no-js" lang="en">  <head> <title>Effect of self-consistency on quasiparticles in solids - NASA/ADS</title>  <link rel="apple-touch-icon" sizes="180x180" href="//styles/favicon/apple-touch-icon.png" /> <link rel="icon" type="image/png" sizes="32x32" href="//styles/favicon/favicon-32x32.png" /> <link rel="icon" type="image/png" sizes="16x16" href="//styles/favicon/favicon-16x16.png" /> <link rel="manifest" href="//styles/favicon/site.webmanifest" /> <link rel="mask-icon" href="//styles/favicon/safari-pinned-tab.svg" color="#5bbad5" /> <meta name="apple-mobile-web-app-title" content="NASA ADS" /> <meta name="application-name" content="NASA ADS" /> <meta name="msapplication-TileColor" content="#ffc40d" /> <meta name="theme-color" content="#ffffff" />  <link rel="stylesheet" href="/styles/css/styles.css"> <meta name="robots" content="noarchive"> <link rel="canonical" href="http://ui.adsabs.harvard.edu/abs/2006PhRvB..74d5102B/abstract"/> <meta name="description" content="We have evaluated the self-energy of solids within different self-consistent approximations, from bare and screened exchange to screened exchange plus Coulomb hole (COHSEX) and GW approximations. Our calculations for silicon, aluminum, and argon assess the quality of the local-density approximation (LDA) valence wave functions and density with respect to their GW counterparts. The LDA conduction wave functions are shown to be of significantly poorer quality, in particular for not highly symmetric points of the Brillouin zone. Comparing the different approaches we show that screened exchange alone is not reliable and we propose to combine a self-consistent COHSEX with a subsequent perturbative GW calculation that gives a reasonable estimate of the self-consistent GW results, at a much lower computational cost. The calculations are based on the pseudopotential method; they confirm its reliability.">  <meta property="og:type" content="article"> <meta property="og:title" content="Effect of self-consistency on quasiparticles in solids"> <meta property="og:site_name" content="NASA/ADS"> <meta property="og:description" content="We have evaluated the self-energy of solids within different self-consistent approximations, from bare and screened exchange to screened exchange plus Coulomb hole (COHSEX) and GW approximations. Our calculations for silicon, aluminum, and argon assess the quality of the local-density approximation (LDA) valence wave functions and density with respect to their GW counterparts. The LDA conduction wave functions are shown to be of significantly poorer quality, in particular for not highly symmetric points of the Brillouin zone. Comparing the different approaches we show that screened exchange alone is not reliable and we propose to combine a self-consistent COHSEX with a subsequent perturbative GW calculation that gives a reasonable estimate of the self-consistent GW results, at a much lower computational cost. The calculations are based on the pseudopotential method; they confirm its reliability."> <meta property="og:url" content="https://ui.adsabs.harvard.edu/abs/2006PhRvB..74d5102B/abstract"> <meta property="og:image" content="https://ui.adsabs.harvard.edu/styles/img/transparent_logo.svg"> <meta property="article:published_time" content="07/2006"> <meta property="article:author" content="Bruneval, Fabien"> <meta property="article:author" content="Vast, Nathalie"> <meta property="article:author" content="Reining, Lucia">  <meta name="citation_journal_title" content="Physical Review B"> <meta name="citation_authors" content="Bruneval, Fabien;Vast, Nathalie;Reining, Lucia"> <meta name="citation_title" content="Effect of self-consistency on quasiparticles in solids"> <meta name="citation_date" content="07/2006"> <meta name="citation_volume" content="74"> <meta name="citation_issue" content="4"> <meta name="citation_firstpage" content="045102"> <meta name="citation_doi" content="10.1103/PhysRevB.74.045102"> <meta name="citation_issn" content="0163-1829"> <meta name="citation_language" content="en"> <meta name="citation_keywords" content="71.10.-w"> <meta name="citation_keywords" content="71.15.Ap"> <meta name="citation_keywords" content="71.20.-b"> <meta name="citation_keywords" content="Theories and models of many-electron systems"> <meta name="citation_keywords" content="Basis sets and related methodology"> <meta name="citation_keywords" content="Electron density of states and band structure of crystalline solids"> <meta name="citation_abstract_html_url" content="https://ui.adsabs.harvard.edu/abs/2006PhRvB..74d5102B/abstract"> <meta name="citation_publication_date" content="07/2006"> <link title="schema(PRISM)" rel="schema.prism" href="http://prismstandard.org/namespaces/1.2/basic/" /> <meta name="prism.publicationDate" content="07/2006" /> <meta name="prism.publicationName" content="PhRvB" /> <meta name="prism.issn" content="0163-1829" /> <meta name="prism.volume" content="74" /> <meta name="prism.startingPage" content="045102" /> <link title="schema(DC)" rel="schema.dc" href="http://purl.org/dc/elements/1.1/" /> <meta name="dc.identifier" content="doi:10.1103/PhysRevB.74.045102" /> <meta name="dc.date" content="07/2006" /> <meta name="dc.source" content="PhRvB" /> <meta name="dc.title" content="Effect of self-consistency on quasiparticles in solids" /> <meta name="dc.creator" content="Bruneval, Fabien"> <meta name="dc.creator" content="Vast, Nathalie"> <meta name="dc.creator" content="Reining, Lucia">  <meta name="twitter:card" content="summary_large_image"/> <meta name="twitter:description" content="We have evaluated the self-energy of solids within different self-consistent approximations, from bare and screened exchange to screened exchange plus Coulomb hole (COHSEX) and GW approximations. Our calculations for silicon, aluminum, and argon assess the quality of the local-density approximation (LDA) valence wave functions and density with respect to their GW counterparts. The LDA conduction wave functions are shown to be of significantly poorer quality, in particular for not highly symmetric points of the Brillouin zone. Comparing the different approaches we show that screened exchange alone is not reliable and we propose to combine a self-consistent COHSEX with a subsequent perturbative GW calculation that gives a reasonable estimate of the self-consistent GW results, at a much lower computational cost. 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readonly="">@ARTICLE{2006PhRvB..74d5102B, author = {{Bruneval}, Fabien and {Vast}, Nathalie and {Reining}, Lucia}, title = "{Effect of self-consistency on quasiparticles in solids}", journal = {\prb}, keywords = {71.10.-w, 71.15.Ap, 71.20.-b, Theories and models of many-electron systems, Basis sets and related methodology, Electron density of states and band structure of crystalline solids}, year = 2006, month = jul, volume = {74}, number = {4}, eid = {045102}, pages = {045102}, doi = {10.1103/PhysRevB.74.045102}, adsurl = {https://ui.adsabs.harvard.edu/abs/2006PhRvB..74d5102B}, adsnote = {Provided by the SAO/NASA Astrophysics Data System} } </textarea> </div> </div> </div> </div> </div> </div> </div> </div> <div data-widget="ShowMetrics" data-allow-redirect="false"></div> <div data-widget="MetaTagsWidget"> <div></div> </div> </div> </div> </div> <div class="s-right-col-container col-xs-12 col-sm-12 col-md-3 col-lg-2 s-right-column" id="right-col-container" > <div 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Effect of self-consistency on quasiparticles in solids - NASA/ADS