Dispersion-corrected PBEsol exchange-correlation functional
We study the compatibility between the PBEsol exchange-correlation energy functional of Phys. Rev. Lett. 100, 136406 (2008) and the rVV10 van der Waals nonlocal correlation functional of Phys. Rev. B 87, 041108 (2013). By applying a density-gradient dependence in the expression of rVV10, we develop...
Gespeichert in:
| Veröffentlicht in: | Physical review. B 2018-12, Vol.98 (21), p.1, Article 214108 |
|---|---|
| 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 | 21 |
| container_start_page | 1 |
| container_title | Physical review. B |
| container_volume | 98 |
| creator | Terentjev, Aleksandr V. Constantin, Lucian A. Pitarke, J. M. |
| description | We study the compatibility between the PBEsol exchange-correlation energy functional of Phys. Rev. Lett. 100, 136406 (2008) and the rVV10 van der Waals nonlocal correlation functional of Phys. Rev. B 87, 041108 (2013). By applying a density-gradient dependence in the expression of rVV10, we develop a new functional: The PBEsol + rVV10s functional, which is remarkably accurate for layered solids, rare-gas crystals, densely packed bulk solids, and the adsorption of noble-gas atoms on metal surfaces, and is also competitive for noncovalent interactions between molecular complexes as well as for potential-energy curves of noble-gas dimers. The capacity of this dispersion-corrected functional to describe various interactions in solids makes it useful for electronic-structure calculations in solid-state physics and materials science. |
| doi_str_mv | 10.1103/PhysRevB.98.214108 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_journals_2172647853</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2172647853</sourcerecordid><originalsourceid>FETCH-LOGICAL-c434t-a48144ed821187fd3a9a353ac79bb6b356f0db9d436eab8859a5b7f981b8ffc83</originalsourceid><addsrcrecordid>eNo9kF1LwzAUhoMoOOb-gFcFr1vz1TQHr9ycHzBwiF6HJE1cR21r0or793ZUvTovnIeXlwehS4IzQjC73u4O8cV9LTOQGSWcYHmCZpQLSAEEnP7nHJ-jRYx7jDERGAoMM3RzV8XOhVi1TWrbEJztXZlsl-vY1on7tjvdvLvpU-t-pBI_NPYYdH2Bzryuo1v83jl6u1-_rh7TzfPD0-p2k1rOeJ9qLgnnrpSUEFn4kmnQLGfaFmCMMCwXHpcGSs6E00bKHHRuCg-SGOm9lWyOrqbeLrSfg4u92rdDGAdERUlBBS9kzkaKTpQNbYzBedWF6kOHgyJYHT2pP08KpJo8sR_fyF1g</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2172647853</pqid></control><display><type>article</type><title>Dispersion-corrected PBEsol exchange-correlation functional</title><source>American Physical Society Journals</source><creator>Terentjev, Aleksandr V. ; Constantin, Lucian A. ; Pitarke, J. M.</creator><creatorcontrib>Terentjev, Aleksandr V. ; Constantin, Lucian A. ; Pitarke, J. M.</creatorcontrib><description>We study the compatibility between the PBEsol exchange-correlation energy functional of Phys. Rev. Lett. 100, 136406 (2008) and the rVV10 van der Waals nonlocal correlation functional of Phys. Rev. B 87, 041108 (2013). By applying a density-gradient dependence in the expression of rVV10, we develop a new functional: The PBEsol + rVV10s functional, which is remarkably accurate for layered solids, rare-gas crystals, densely packed bulk solids, and the adsorption of noble-gas atoms on metal surfaces, and is also competitive for noncovalent interactions between molecular complexes as well as for potential-energy curves of noble-gas dimers. The capacity of this dispersion-corrected functional to describe various interactions in solids makes it useful for electronic-structure calculations in solid-state physics and materials science.</description><identifier>ISSN: 2469-9950</identifier><identifier>EISSN: 2469-9969</identifier><identifier>DOI: 10.1103/PhysRevB.98.214108</identifier><language>eng</language><publisher>College Park: American Physical Society</publisher><subject>Bulk density ; Correlation analysis ; Dependence ; Dimers ; Dispersion ; Electronic structure ; Exchanging ; Materials science ; Metal surfaces ; Rare gases ; Solid state physics</subject><ispartof>Physical review. B, 2018-12, Vol.98 (21), p.1, Article 214108</ispartof><rights>Copyright American Physical Society Dec 1, 2018</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c434t-a48144ed821187fd3a9a353ac79bb6b356f0db9d436eab8859a5b7f981b8ffc83</citedby><cites>FETCH-LOGICAL-c434t-a48144ed821187fd3a9a353ac79bb6b356f0db9d436eab8859a5b7f981b8ffc83</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,782,786,2878,2879,27931,27932</link.rule.ids></links><search><creatorcontrib>Terentjev, Aleksandr V.</creatorcontrib><creatorcontrib>Constantin, Lucian A.</creatorcontrib><creatorcontrib>Pitarke, J. M.</creatorcontrib><title>Dispersion-corrected PBEsol exchange-correlation functional</title><title>Physical review. B</title><description>We study the compatibility between the PBEsol exchange-correlation energy functional of Phys. Rev. Lett. 100, 136406 (2008) and the rVV10 van der Waals nonlocal correlation functional of Phys. Rev. B 87, 041108 (2013). By applying a density-gradient dependence in the expression of rVV10, we develop a new functional: The PBEsol + rVV10s functional, which is remarkably accurate for layered solids, rare-gas crystals, densely packed bulk solids, and the adsorption of noble-gas atoms on metal surfaces, and is also competitive for noncovalent interactions between molecular complexes as well as for potential-energy curves of noble-gas dimers. The capacity of this dispersion-corrected functional to describe various interactions in solids makes it useful for electronic-structure calculations in solid-state physics and materials science.</description><subject>Bulk density</subject><subject>Correlation analysis</subject><subject>Dependence</subject><subject>Dimers</subject><subject>Dispersion</subject><subject>Electronic structure</subject><subject>Exchanging</subject><subject>Materials science</subject><subject>Metal surfaces</subject><subject>Rare gases</subject><subject>Solid state physics</subject><issn>2469-9950</issn><issn>2469-9969</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNo9kF1LwzAUhoMoOOb-gFcFr1vz1TQHr9ycHzBwiF6HJE1cR21r0or793ZUvTovnIeXlwehS4IzQjC73u4O8cV9LTOQGSWcYHmCZpQLSAEEnP7nHJ-jRYx7jDERGAoMM3RzV8XOhVi1TWrbEJztXZlsl-vY1on7tjvdvLvpU-t-pBI_NPYYdH2Bzryuo1v83jl6u1-_rh7TzfPD0-p2k1rOeJ9qLgnnrpSUEFn4kmnQLGfaFmCMMCwXHpcGSs6E00bKHHRuCg-SGOm9lWyOrqbeLrSfg4u92rdDGAdERUlBBS9kzkaKTpQNbYzBedWF6kOHgyJYHT2pP08KpJo8sR_fyF1g</recordid><startdate>20181217</startdate><enddate>20181217</enddate><creator>Terentjev, Aleksandr V.</creator><creator>Constantin, Lucian A.</creator><creator>Pitarke, J. M.</creator><general>American Physical Society</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>H8D</scope><scope>JG9</scope><scope>L7M</scope></search><sort><creationdate>20181217</creationdate><title>Dispersion-corrected PBEsol exchange-correlation functional</title><author>Terentjev, Aleksandr V. ; Constantin, Lucian A. ; Pitarke, J. M.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c434t-a48144ed821187fd3a9a353ac79bb6b356f0db9d436eab8859a5b7f981b8ffc83</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Bulk density</topic><topic>Correlation analysis</topic><topic>Dependence</topic><topic>Dimers</topic><topic>Dispersion</topic><topic>Electronic structure</topic><topic>Exchanging</topic><topic>Materials science</topic><topic>Metal surfaces</topic><topic>Rare gases</topic><topic>Solid state physics</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Terentjev, Aleksandr V.</creatorcontrib><creatorcontrib>Constantin, Lucian A.</creatorcontrib><creatorcontrib>Pitarke, J. M.</creatorcontrib><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Aerospace Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Physical review. B</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Terentjev, Aleksandr V.</au><au>Constantin, Lucian A.</au><au>Pitarke, J. M.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Dispersion-corrected PBEsol exchange-correlation functional</atitle><jtitle>Physical review. B</jtitle><date>2018-12-17</date><risdate>2018</risdate><volume>98</volume><issue>21</issue><spage>1</spage><pages>1-</pages><artnum>214108</artnum><issn>2469-9950</issn><eissn>2469-9969</eissn><abstract>We study the compatibility between the PBEsol exchange-correlation energy functional of Phys. Rev. Lett. 100, 136406 (2008) and the rVV10 van der Waals nonlocal correlation functional of Phys. Rev. B 87, 041108 (2013). By applying a density-gradient dependence in the expression of rVV10, we develop a new functional: The PBEsol + rVV10s functional, which is remarkably accurate for layered solids, rare-gas crystals, densely packed bulk solids, and the adsorption of noble-gas atoms on metal surfaces, and is also competitive for noncovalent interactions between molecular complexes as well as for potential-energy curves of noble-gas dimers. The capacity of this dispersion-corrected functional to describe various interactions in solids makes it useful for electronic-structure calculations in solid-state physics and materials science.</abstract><cop>College Park</cop><pub>American Physical Society</pub><doi>10.1103/PhysRevB.98.214108</doi><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 2469-9950 |
| ispartof | Physical review. B, 2018-12, Vol.98 (21), p.1, Article 214108 |
| issn | 2469-9950 2469-9969 |
| language | eng |
| recordid | cdi_proquest_journals_2172647853 |
| source | American Physical Society Journals |
| subjects | Bulk density Correlation analysis Dependence Dimers Dispersion Electronic structure Exchanging Materials science Metal surfaces Rare gases Solid state physics |
| title | Dispersion-corrected PBEsol exchange-correlation functional |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-04T22%3A56%3A44IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Dispersion-corrected%20PBEsol%20exchange-correlation%20functional&rft.jtitle=Physical%20review.%20B&rft.au=Terentjev,%20Aleksandr%20V.&rft.date=2018-12-17&rft.volume=98&rft.issue=21&rft.spage=1&rft.pages=1-&rft.artnum=214108&rft.issn=2469-9950&rft.eissn=2469-9969&rft_id=info:doi/10.1103/PhysRevB.98.214108&rft_dat=%3Cproquest_cross%3E2172647853%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2172647853&rft_id=info:pmid/&rfr_iscdi=true |