Derivation of an Electron–Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear–Electronic Orbital Approach

Multicomponent density functional theory enables the quantum mechanical treatment of electrons and selected hydrogen nuclei. An electron–proton correlation functional is derived from the electron–proton pair density associated with a recently proposed ansatz for the explicitly correlated nuclear–ele...

Full description

Saved in:
Bibliographic Details
Published in:Journal of chemical theory and computation 2011-09, Vol.7 (9), p.2689-2693
Main Authors: Sirjoosingh, Andrew, Pak, Michael V, Hammes-Schiffer, Sharon
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by cdi_FETCH-LOGICAL-a381t-8f96bdad591708ccd0f1f7e728d382cc731690b4b8daaeef203c647303243dc43
cites cdi_FETCH-LOGICAL-a381t-8f96bdad591708ccd0f1f7e728d382cc731690b4b8daaeef203c647303243dc43
container_end_page 2693
container_issue 9
container_start_page 2689
container_title Journal of chemical theory and computation
container_volume 7
creator Sirjoosingh, Andrew
Pak, Michael V
Hammes-Schiffer, Sharon
description Multicomponent density functional theory enables the quantum mechanical treatment of electrons and selected hydrogen nuclei. An electron–proton correlation functional is derived from the electron–proton pair density associated with a recently proposed ansatz for the explicitly correlated nuclear–electronic wave function. This ansatz allows the retention of all terms in the pair density, and the resulting functional is expected to scale properly and to be computationally efficient. Applications to model systems illustrate that it provides accurate nuclear densities.
doi_str_mv 10.1021/ct200473r
format article
fullrecord <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_1749601823</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>1749601823</sourcerecordid><originalsourceid>FETCH-LOGICAL-a381t-8f96bdad591708ccd0f1f7e728d382cc731690b4b8daaeef203c647303243dc43</originalsourceid><addsrcrecordid>eNpt0btOwzAUBmALgbgUBl4AeUGCIeBL6iQjarlJhTLAHDnOiWqU2sV2QN14BwbejyfBVaBiYPKR9ek_0n8QOqTkjBJGz1VghKQZdxtolw7TIikEE5vrmeY7aM_7Z0I4TxnfRjtMCDJMBd1Fn2Nw-lUGbQ22DZYGX7aggrPm6_3jwdkQ_0fWOWh7c9UZtRpkixvr8F3XBq3sfGENmIDHYLwOy7_qcQbWLfGbDjNtcJgBvu9UC9LF_N9VWuGpq3SI_GKxcFaq2T7aamTr4eDnHaCnq8vH0U0ymV7fji4mieQ5DUneFKKqZT0saEZypWrS0CaDjOU1z5lSGaeiIFVa5bWUAA0jXInYFOEs5bVK-QCd9Llx7UsHPpRz7RW0rTRgO1_SLC0EoTnjkZ72VDnrvYOmXDg9l25ZUlKu7lCu7xDt0U9sV82hXsvf4iM47oFUvny2nYtd-X-CvgHLO5SQ</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>1749601823</pqid></control><display><type>article</type><title>Derivation of an Electron–Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear–Electronic Orbital Approach</title><source>American Chemical Society:Jisc Collections:American Chemical Society Read &amp; Publish Agreement 2022-2024 (Reading list)</source><creator>Sirjoosingh, Andrew ; Pak, Michael V ; Hammes-Schiffer, Sharon</creator><creatorcontrib>Sirjoosingh, Andrew ; Pak, Michael V ; Hammes-Schiffer, Sharon</creatorcontrib><description>Multicomponent density functional theory enables the quantum mechanical treatment of electrons and selected hydrogen nuclei. An electron–proton correlation functional is derived from the electron–proton pair density associated with a recently proposed ansatz for the explicitly correlated nuclear–electronic wave function. This ansatz allows the retention of all terms in the pair density, and the resulting functional is expected to scale properly and to be computationally efficient. Applications to model systems illustrate that it provides accurate nuclear densities.</description><identifier>ISSN: 1549-9618</identifier><identifier>EISSN: 1549-9626</identifier><identifier>DOI: 10.1021/ct200473r</identifier><identifier>PMID: 26605461</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><ispartof>Journal of chemical theory and computation, 2011-09, Vol.7 (9), p.2689-2693</ispartof><rights>Copyright © 2011 American Chemical Society</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a381t-8f96bdad591708ccd0f1f7e728d382cc731690b4b8daaeef203c647303243dc43</citedby><cites>FETCH-LOGICAL-a381t-8f96bdad591708ccd0f1f7e728d382cc731690b4b8daaeef203c647303243dc43</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/26605461$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Sirjoosingh, Andrew</creatorcontrib><creatorcontrib>Pak, Michael V</creatorcontrib><creatorcontrib>Hammes-Schiffer, Sharon</creatorcontrib><title>Derivation of an Electron–Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear–Electronic Orbital Approach</title><title>Journal of chemical theory and computation</title><addtitle>J. Chem. Theory Comput</addtitle><description>Multicomponent density functional theory enables the quantum mechanical treatment of electrons and selected hydrogen nuclei. An electron–proton correlation functional is derived from the electron–proton pair density associated with a recently proposed ansatz for the explicitly correlated nuclear–electronic wave function. This ansatz allows the retention of all terms in the pair density, and the resulting functional is expected to scale properly and to be computationally efficient. Applications to model systems illustrate that it provides accurate nuclear densities.</description><issn>1549-9618</issn><issn>1549-9626</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2011</creationdate><recordtype>article</recordtype><recordid>eNpt0btOwzAUBmALgbgUBl4AeUGCIeBL6iQjarlJhTLAHDnOiWqU2sV2QN14BwbejyfBVaBiYPKR9ek_0n8QOqTkjBJGz1VghKQZdxtolw7TIikEE5vrmeY7aM_7Z0I4TxnfRjtMCDJMBd1Fn2Nw-lUGbQ22DZYGX7aggrPm6_3jwdkQ_0fWOWh7c9UZtRpkixvr8F3XBq3sfGENmIDHYLwOy7_qcQbWLfGbDjNtcJgBvu9UC9LF_N9VWuGpq3SI_GKxcFaq2T7aamTr4eDnHaCnq8vH0U0ymV7fji4mieQ5DUneFKKqZT0saEZypWrS0CaDjOU1z5lSGaeiIFVa5bWUAA0jXInYFOEs5bVK-QCd9Llx7UsHPpRz7RW0rTRgO1_SLC0EoTnjkZ72VDnrvYOmXDg9l25ZUlKu7lCu7xDt0U9sV82hXsvf4iM47oFUvny2nYtd-X-CvgHLO5SQ</recordid><startdate>20110913</startdate><enddate>20110913</enddate><creator>Sirjoosingh, Andrew</creator><creator>Pak, Michael V</creator><creator>Hammes-Schiffer, Sharon</creator><general>American Chemical Society</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20110913</creationdate><title>Derivation of an Electron–Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear–Electronic Orbital Approach</title><author>Sirjoosingh, Andrew ; Pak, Michael V ; Hammes-Schiffer, Sharon</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a381t-8f96bdad591708ccd0f1f7e728d382cc731690b4b8daaeef203c647303243dc43</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2011</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Sirjoosingh, Andrew</creatorcontrib><creatorcontrib>Pak, Michael V</creatorcontrib><creatorcontrib>Hammes-Schiffer, Sharon</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of chemical theory and computation</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Sirjoosingh, Andrew</au><au>Pak, Michael V</au><au>Hammes-Schiffer, Sharon</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Derivation of an Electron–Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear–Electronic Orbital Approach</atitle><jtitle>Journal of chemical theory and computation</jtitle><addtitle>J. Chem. Theory Comput</addtitle><date>2011-09-13</date><risdate>2011</risdate><volume>7</volume><issue>9</issue><spage>2689</spage><epage>2693</epage><pages>2689-2693</pages><issn>1549-9618</issn><eissn>1549-9626</eissn><abstract>Multicomponent density functional theory enables the quantum mechanical treatment of electrons and selected hydrogen nuclei. An electron–proton correlation functional is derived from the electron–proton pair density associated with a recently proposed ansatz for the explicitly correlated nuclear–electronic wave function. This ansatz allows the retention of all terms in the pair density, and the resulting functional is expected to scale properly and to be computationally efficient. Applications to model systems illustrate that it provides accurate nuclear densities.</abstract><cop>United States</cop><pub>American Chemical Society</pub><pmid>26605461</pmid><doi>10.1021/ct200473r</doi><tpages>5</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1549-9618
ispartof Journal of chemical theory and computation, 2011-09, Vol.7 (9), p.2689-2693
issn 1549-9618
1549-9626
language eng
recordid cdi_proquest_miscellaneous_1749601823
source American Chemical Society:Jisc Collections:American Chemical Society Read & Publish Agreement 2022-2024 (Reading list)
title Derivation of an Electron–Proton Correlation Functional for Multicomponent Density Functional Theory within the Nuclear–Electronic Orbital Approach
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-31T23%3A23%3A58IST&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=Derivation%20of%20an%20Electron%E2%80%93Proton%20Correlation%20Functional%20for%20Multicomponent%20Density%20Functional%20Theory%20within%20the%20Nuclear%E2%80%93Electronic%20Orbital%20Approach&rft.jtitle=Journal%20of%20chemical%20theory%20and%20computation&rft.au=Sirjoosingh,%20Andrew&rft.date=2011-09-13&rft.volume=7&rft.issue=9&rft.spage=2689&rft.epage=2693&rft.pages=2689-2693&rft.issn=1549-9618&rft.eissn=1549-9626&rft_id=info:doi/10.1021/ct200473r&rft_dat=%3Cproquest_cross%3E1749601823%3C/proquest_cross%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-a381t-8f96bdad591708ccd0f1f7e728d382cc731690b4b8daaeef203c647303243dc43%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=1749601823&rft_id=info:pmid/26605461&rfr_iscdi=true