LOBSTER: A tool to extract chemical bonding from plane-wave based DFT
The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave (PAW) density‐functional theory (DFT) output and is applicable to a wide range of first‐principles simulations in solid‐state and materi...
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| Veröffentlicht in: | Journal of computational chemistry 2016-04, Vol.37 (11), p.1030-1035 |
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| container_title | Journal of computational chemistry |
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| creator | Maintz, Stefan Deringer, Volker L. Tchougréeff, Andrei L. Dronskowski, Richard |
| description | The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave (PAW) density‐functional theory (DFT) output and is applicable to a wide range of first‐principles simulations in solid‐state and materials chemistry. LOBSTER incorporates analytic projection routines described previously in this very journal [J. Comput. Chem. 2013, 34, 2557] and offers improved functionality. It calculates, among others, atom‐projected densities of states (pDOS), projected crystal orbital Hamilton population (pCOHP) curves, and the recently introduced bond‐weighted distribution function (BWDF). The software is offered free‐of‐charge for non‐commercial research. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
The computer program LOBSTER enables chemical‐bonding analysis based on periodic plane‐wave DFT output, and is applicable to a wide range of first‐principles simulations in solid‐state and materials chemistry. LOBSTER incorporates analytic projection routines and offers improved functionality such as to calculate, among others, atom‐projected densities of states, projected crystal orbital Hamilton population (COHP) curves, and the recently introduced bond‐weighted distribution function (BWDF). |
| doi_str_mv | 10.1002/jcc.24300 |
| format | Article |
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The computer program LOBSTER enables chemical‐bonding analysis based on periodic plane‐wave DFT output, and is applicable to a wide range of first‐principles simulations in solid‐state and materials chemistry. LOBSTER incorporates analytic projection routines and offers improved functionality such as to calculate, among others, atom‐projected densities of states, projected crystal orbital Hamilton population (COHP) curves, and the recently introduced bond‐weighted distribution function (BWDF).</description><identifier>ISSN: 0192-8651</identifier><identifier>EISSN: 1096-987X</identifier><identifier>DOI: 10.1002/jcc.24300</identifier><identifier>PMID: 26914535</identifier><identifier>CODEN: JCCHDD</identifier><language>eng</language><publisher>United States: Blackwell Publishing Ltd</publisher><subject>Analytical chemistry ; chemical bonding ; Chemical bonds ; Chemistry ; COHP ; Computational chemistry ; Computer simulation ; Crystals ; Density ; Density functional theory ; DFT ; Electronic structure ; Mathematical analysis ; plane waves ; Projection ; Reconstruction ; Routines ; Simulation ; Software ; Software and Updates</subject><ispartof>Journal of computational chemistry, 2016-04, Vol.37 (11), p.1030-1035</ispartof><rights>2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.</rights><rights>Copyright Wiley Subscription Services, Inc. Apr 30, 2016</rights><rights>2016 Wiley Periodicals, Inc.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c6450-bba930ae310ba0accb5002f41f731979162bcb7590a6387890f374a2a9f0662e3</citedby><cites>FETCH-LOGICAL-c6450-bba930ae310ba0accb5002f41f731979162bcb7590a6387890f374a2a9f0662e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fjcc.24300$$EPDF$$P50$$Gwiley$$Hfree_for_read</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fjcc.24300$$EHTML$$P50$$Gwiley$$Hfree_for_read</linktohtml><link.rule.ids>230,314,776,780,881,1411,27903,27904,45553,45554</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/26914535$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Maintz, Stefan</creatorcontrib><creatorcontrib>Deringer, Volker L.</creatorcontrib><creatorcontrib>Tchougréeff, Andrei L.</creatorcontrib><creatorcontrib>Dronskowski, Richard</creatorcontrib><title>LOBSTER: A tool to extract chemical bonding from plane-wave based DFT</title><title>Journal of computational chemistry</title><addtitle>J. Comput. Chem</addtitle><description>The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave (PAW) density‐functional theory (DFT) output and is applicable to a wide range of first‐principles simulations in solid‐state and materials chemistry. LOBSTER incorporates analytic projection routines described previously in this very journal [J. Comput. Chem. 2013, 34, 2557] and offers improved functionality. It calculates, among others, atom‐projected densities of states (pDOS), projected crystal orbital Hamilton population (pCOHP) curves, and the recently introduced bond‐weighted distribution function (BWDF). The software is offered free‐of‐charge for non‐commercial research. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
The computer program LOBSTER enables chemical‐bonding analysis based on periodic plane‐wave DFT output, and is applicable to a wide range of first‐principles simulations in solid‐state and materials chemistry. LOBSTER incorporates analytic projection routines and offers improved functionality such as to calculate, among others, atom‐projected densities of states, projected crystal orbital Hamilton population (COHP) curves, and the recently introduced bond‐weighted distribution function (BWDF).</description><subject>Analytical chemistry</subject><subject>chemical bonding</subject><subject>Chemical bonds</subject><subject>Chemistry</subject><subject>COHP</subject><subject>Computational chemistry</subject><subject>Computer simulation</subject><subject>Crystals</subject><subject>Density</subject><subject>Density functional theory</subject><subject>DFT</subject><subject>Electronic structure</subject><subject>Mathematical analysis</subject><subject>plane waves</subject><subject>Projection</subject><subject>Reconstruction</subject><subject>Routines</subject><subject>Simulation</subject><subject>Software</subject><subject>Software and Updates</subject><issn>0192-8651</issn><issn>1096-987X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><sourceid>24P</sourceid><recordid>eNp9kU9vEzEQxS0EomnhwBdAlrjAYduxvbbXHJBKmrSgQCUI0JtlO952w-462Jv--fa4pI0ACS4zh_nN03t6CD0jsE8A6MHSuX1aMoAHaERAiUJV8uwhGgFRtKgEJztoN6UlADAuysdohwpFSs74CE1mp28_zyefXuNDPITQ5oH99RCNG7C78F3jTItt6BdNf47rGDq8ak3viytz6bE1yS_w0XT-BD2qTZv807u9h75MJ_PxSTE7PX43PpwVTpQcCmuNYmA8I2ANGOcsz_brktSSESUVEdQ6K7kCI1glKwU1k6WhRtUgBPVsD73Z6K7WtvML5_vstNWr2HQm3uhgGv3npW8u9Hm41ByEFIxmgZd3AjH8WPs06K5Jzre3mcI6aSKlAAWC8Yy--AtdhnXsczxNFEjKeEXJfylZEcZExWWmXm0oF0NK0ddbywT0bYU6V6h_VZjZ579n3JL3nWXgYANcNa2_-beSfj8e30sWm48mDf56-2Hidy0kk1x_-3isz-RUzD-wr_qE_QQeyLEJ</recordid><startdate>20160430</startdate><enddate>20160430</enddate><creator>Maintz, Stefan</creator><creator>Deringer, Volker L.</creator><creator>Tchougréeff, Andrei L.</creator><creator>Dronskowski, Richard</creator><general>Blackwell Publishing Ltd</general><general>Wiley Subscription Services, Inc</general><general>John Wiley and Sons Inc</general><scope>BSCLL</scope><scope>24P</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>JQ2</scope><scope>7X8</scope><scope>5PM</scope></search><sort><creationdate>20160430</creationdate><title>LOBSTER: A tool to extract chemical bonding from plane-wave based DFT</title><author>Maintz, Stefan ; Deringer, Volker L. ; Tchougréeff, Andrei L. ; Dronskowski, Richard</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c6450-bba930ae310ba0accb5002f41f731979162bcb7590a6387890f374a2a9f0662e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Analytical chemistry</topic><topic>chemical bonding</topic><topic>Chemical bonds</topic><topic>Chemistry</topic><topic>COHP</topic><topic>Computational chemistry</topic><topic>Computer simulation</topic><topic>Crystals</topic><topic>Density</topic><topic>Density functional theory</topic><topic>DFT</topic><topic>Electronic structure</topic><topic>Mathematical analysis</topic><topic>plane waves</topic><topic>Projection</topic><topic>Reconstruction</topic><topic>Routines</topic><topic>Simulation</topic><topic>Software</topic><topic>Software and Updates</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Maintz, Stefan</creatorcontrib><creatorcontrib>Deringer, Volker L.</creatorcontrib><creatorcontrib>Tchougréeff, Andrei L.</creatorcontrib><creatorcontrib>Dronskowski, Richard</creatorcontrib><collection>Istex</collection><collection>Wiley Online Library Open Access</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Computer Science Collection</collection><collection>MEDLINE - Academic</collection><collection>PubMed Central (Full Participant titles)</collection><jtitle>Journal of computational chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Maintz, Stefan</au><au>Deringer, Volker L.</au><au>Tchougréeff, Andrei L.</au><au>Dronskowski, Richard</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>LOBSTER: A tool to extract chemical bonding from plane-wave based DFT</atitle><jtitle>Journal of computational chemistry</jtitle><addtitle>J. Comput. Chem</addtitle><date>2016-04-30</date><risdate>2016</risdate><volume>37</volume><issue>11</issue><spage>1030</spage><epage>1035</epage><pages>1030-1035</pages><issn>0192-8651</issn><eissn>1096-987X</eissn><coden>JCCHDD</coden><abstract>The computer program LOBSTER (Local Orbital Basis Suite Towards Electronic‐Structure Reconstruction) enables chemical‐bonding analysis based on periodic plane‐wave (PAW) density‐functional theory (DFT) output and is applicable to a wide range of first‐principles simulations in solid‐state and materials chemistry. LOBSTER incorporates analytic projection routines described previously in this very journal [J. Comput. Chem. 2013, 34, 2557] and offers improved functionality. It calculates, among others, atom‐projected densities of states (pDOS), projected crystal orbital Hamilton population (pCOHP) curves, and the recently introduced bond‐weighted distribution function (BWDF). The software is offered free‐of‐charge for non‐commercial research. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
The computer program LOBSTER enables chemical‐bonding analysis based on periodic plane‐wave DFT output, and is applicable to a wide range of first‐principles simulations in solid‐state and materials chemistry. LOBSTER incorporates analytic projection routines and offers improved functionality such as to calculate, among others, atom‐projected densities of states, projected crystal orbital Hamilton population (COHP) curves, and the recently introduced bond‐weighted distribution function (BWDF).</abstract><cop>United States</cop><pub>Blackwell Publishing Ltd</pub><pmid>26914535</pmid><doi>10.1002/jcc.24300</doi><tpages>6</tpages><oa>free_for_read</oa></addata></record> |
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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Analytical chemistry chemical bonding Chemical bonds Chemistry COHP Computational chemistry Computer simulation Crystals Density Density functional theory DFT Electronic structure Mathematical analysis plane waves Projection Reconstruction Routines Simulation Software Software and Updates |
| title | LOBSTER: A tool to extract chemical bonding from plane-wave based DFT |
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