Development of a joint refinement model for the spin‐resolved one‐electron reduced density matrix using different data sets
The paper describes a joint refinement model of the spin‐resolved one‐electron reduced density matrix using simultaneously magnetic structure factors and magnetic directional Compton profiles. The model is guided by two strategies: (i) variation of basis functions and (ii) variation of the spin popu...
Gespeichert in:
| Veröffentlicht in: | Acta crystallographica. Section A, Foundations and advances Foundations and advances, 2018-03, Vol.74 (2), p.131-142 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 142 |
|---|---|
| container_issue | 2 |
| container_start_page | 131 |
| container_title | Acta crystallographica. Section A, Foundations and advances |
| container_volume | 74 |
| creator | Gueddida, Saber Yan, Zeyin Gillet, Jean-Michel |
| description | The paper describes a joint refinement model of the spin‐resolved one‐electron reduced density matrix using simultaneously magnetic structure factors and magnetic directional Compton profiles. The model is guided by two strategies: (i) variation of basis functions and (ii) variation of the spin population matrix. The implementation for a finite system is based on an expansion of the natural orbitals on basis sets. To show the potential benefits brought by the joint refinement model, the paper also presents the refinement results using magnetic structure factors only. The joint refinement model provides very satisfactory results reproducing the pseudo‐data. In particular, magnetic Compton profiles have a strong effect not only on the off‐diagonal elements of the spin‐resolved one‐electron reduced density matrix but also on its diagonal elements.
A joint refinement model of the spin‐resolved one‐electron reduced density matrix is described and validated. The new model provides very satisfactory results. |
| doi_str_mv | 10.1107/S2053273318000384 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_hal_p</sourceid><recordid>TN_cdi_hal_primary_oai_HAL_hal_01795046v1</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2009212224</sourcerecordid><originalsourceid>FETCH-LOGICAL-c5044-6a4c3ea13e5d66a69ff2a2f7d876f0d17f6e68726c74352209d4f60fb460a1823</originalsourceid><addsrcrecordid>eNqFkc1u1DAUhS1ERau2D8AGWWIDiyn2teMky1H5acVILAAJVpYbX1OPnHiwk4FZwSPwjDwJTqdUCBasfH30neOfQ8hDzs44Z_Wzt8AqAbUQvGGMiUbeI0eztJi1-3_Mh-Q053Vhiq0CxR6QQ2hlKyoJR-Tbc9xiiJseh5FGRw1dR1_GhM4PeKP20WKgLiY6XiPNGz_8_P4jYY5hi5bGAcsWA3ZjikPx2akrssUh-3FHezMm_5VO2Q-fqPXOYZozrRkNzTjmE3LgTMh4ersek_cvX7w7v1is3ry6PF-uFl3FpFwoIzuBhgusrFJGtc6BAVfbplaOWV47haqpQXW1FBUAa610irkrqZjhDYhj8nSfe22C3iTfm7TT0Xh9sVzpWWO8bstRassL-2TPblL8PGEede9zhyGYAeOUNTDWVkoCzOjjv9B1nNJQXnJDAQcAWSi-p7oUcy5fe3cDzvRcpv6nzOJ5dJs8XfVo7xy_qytAuwe--IC7_yfq5cclvP5QMSXFL3-xqwA</addsrcrecordid><sourcetype>Open Access Repository</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2009212224</pqid></control><display><type>article</type><title>Development of a joint refinement model for the spin‐resolved one‐electron reduced density matrix using different data sets</title><source>Wiley</source><source>Alma/SFX Local Collection</source><creator>Gueddida, Saber ; Yan, Zeyin ; Gillet, Jean-Michel</creator><creatorcontrib>Gueddida, Saber ; Yan, Zeyin ; Gillet, Jean-Michel</creatorcontrib><description>The paper describes a joint refinement model of the spin‐resolved one‐electron reduced density matrix using simultaneously magnetic structure factors and magnetic directional Compton profiles. The model is guided by two strategies: (i) variation of basis functions and (ii) variation of the spin population matrix. The implementation for a finite system is based on an expansion of the natural orbitals on basis sets. To show the potential benefits brought by the joint refinement model, the paper also presents the refinement results using magnetic structure factors only. The joint refinement model provides very satisfactory results reproducing the pseudo‐data. In particular, magnetic Compton profiles have a strong effect not only on the off‐diagonal elements of the spin‐resolved one‐electron reduced density matrix but also on its diagonal elements.
A joint refinement model of the spin‐resolved one‐electron reduced density matrix is described and validated. The new model provides very satisfactory results.</description><identifier>ISSN: 2053-2733</identifier><identifier>ISSN: 0108-7673</identifier><identifier>EISSN: 2053-2733</identifier><identifier>DOI: 10.1107/S2053273318000384</identifier><identifier>PMID: 29493542</identifier><language>eng</language><publisher>5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography</publisher><subject>Basis functions ; Condensed Matter ; Crystallography ; Density ; Elastic scattering ; Electron spin ; Electrons ; joint refinement model ; magnetic Compton scattering ; Magnetic structure ; Materials Science ; one‐electron reduced density matrix ; Physics ; polarized neutron diffraction ; spin density/momentum spin density</subject><ispartof>Acta crystallographica. Section A, Foundations and advances, 2018-03, Vol.74 (2), p.131-142</ispartof><rights>International Union of Crystallography, 2018</rights><rights>Copyright Wiley Subscription Services, Inc. Mar 2018</rights><rights>Distributed under a Creative Commons Attribution 4.0 International License</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c5044-6a4c3ea13e5d66a69ff2a2f7d876f0d17f6e68726c74352209d4f60fb460a1823</citedby><cites>FETCH-LOGICAL-c5044-6a4c3ea13e5d66a69ff2a2f7d876f0d17f6e68726c74352209d4f60fb460a1823</cites><orcidid>0000-0001-8974-0766 ; 0000-0001-7922-8152</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1107%2FS2053273318000384$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1107%2FS2053273318000384$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>230,314,776,780,881,1411,27901,27902,45550,45551</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/29493542$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink><backlink>$$Uhttps://hal.science/hal-01795046$$DView record in HAL$$Hfree_for_read</backlink></links><search><creatorcontrib>Gueddida, Saber</creatorcontrib><creatorcontrib>Yan, Zeyin</creatorcontrib><creatorcontrib>Gillet, Jean-Michel</creatorcontrib><title>Development of a joint refinement model for the spin‐resolved one‐electron reduced density matrix using different data sets</title><title>Acta crystallographica. Section A, Foundations and advances</title><addtitle>Acta Crystallogr A Found Adv</addtitle><description>The paper describes a joint refinement model of the spin‐resolved one‐electron reduced density matrix using simultaneously magnetic structure factors and magnetic directional Compton profiles. The model is guided by two strategies: (i) variation of basis functions and (ii) variation of the spin population matrix. The implementation for a finite system is based on an expansion of the natural orbitals on basis sets. To show the potential benefits brought by the joint refinement model, the paper also presents the refinement results using magnetic structure factors only. The joint refinement model provides very satisfactory results reproducing the pseudo‐data. In particular, magnetic Compton profiles have a strong effect not only on the off‐diagonal elements of the spin‐resolved one‐electron reduced density matrix but also on its diagonal elements.
A joint refinement model of the spin‐resolved one‐electron reduced density matrix is described and validated. The new model provides very satisfactory results.</description><subject>Basis functions</subject><subject>Condensed Matter</subject><subject>Crystallography</subject><subject>Density</subject><subject>Elastic scattering</subject><subject>Electron spin</subject><subject>Electrons</subject><subject>joint refinement model</subject><subject>magnetic Compton scattering</subject><subject>Magnetic structure</subject><subject>Materials Science</subject><subject>one‐electron reduced density matrix</subject><subject>Physics</subject><subject>polarized neutron diffraction</subject><subject>spin density/momentum spin density</subject><issn>2053-2733</issn><issn>0108-7673</issn><issn>2053-2733</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNqFkc1u1DAUhS1ERau2D8AGWWIDiyn2teMky1H5acVILAAJVpYbX1OPnHiwk4FZwSPwjDwJTqdUCBasfH30neOfQ8hDzs44Z_Wzt8AqAbUQvGGMiUbeI0eztJi1-3_Mh-Q053Vhiq0CxR6QQ2hlKyoJR-Tbc9xiiJseh5FGRw1dR1_GhM4PeKP20WKgLiY6XiPNGz_8_P4jYY5hi5bGAcsWA3ZjikPx2akrssUh-3FHezMm_5VO2Q-fqPXOYZozrRkNzTjmE3LgTMh4ersek_cvX7w7v1is3ry6PF-uFl3FpFwoIzuBhgusrFJGtc6BAVfbplaOWV47haqpQXW1FBUAa610irkrqZjhDYhj8nSfe22C3iTfm7TT0Xh9sVzpWWO8bstRassL-2TPblL8PGEede9zhyGYAeOUNTDWVkoCzOjjv9B1nNJQXnJDAQcAWSi-p7oUcy5fe3cDzvRcpv6nzOJ5dJs8XfVo7xy_qytAuwe--IC7_yfq5cclvP5QMSXFL3-xqwA</recordid><startdate>201803</startdate><enddate>201803</enddate><creator>Gueddida, Saber</creator><creator>Yan, Zeyin</creator><creator>Gillet, Jean-Michel</creator><general>International Union of Crystallography</general><general>Wiley Subscription Services, Inc</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope><scope>1XC</scope><scope>VOOES</scope><orcidid>https://orcid.org/0000-0001-8974-0766</orcidid><orcidid>https://orcid.org/0000-0001-7922-8152</orcidid></search><sort><creationdate>201803</creationdate><title>Development of a joint refinement model for the spin‐resolved one‐electron reduced density matrix using different data sets</title><author>Gueddida, Saber ; Yan, Zeyin ; Gillet, Jean-Michel</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c5044-6a4c3ea13e5d66a69ff2a2f7d876f0d17f6e68726c74352209d4f60fb460a1823</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Basis functions</topic><topic>Condensed Matter</topic><topic>Crystallography</topic><topic>Density</topic><topic>Elastic scattering</topic><topic>Electron spin</topic><topic>Electrons</topic><topic>joint refinement model</topic><topic>magnetic Compton scattering</topic><topic>Magnetic structure</topic><topic>Materials Science</topic><topic>one‐electron reduced density matrix</topic><topic>Physics</topic><topic>polarized neutron diffraction</topic><topic>spin density/momentum spin density</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Gueddida, Saber</creatorcontrib><creatorcontrib>Yan, Zeyin</creatorcontrib><creatorcontrib>Gillet, Jean-Michel</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><collection>Hyper Article en Ligne (HAL)</collection><collection>Hyper Article en Ligne (HAL) (Open Access)</collection><jtitle>Acta crystallographica. Section A, Foundations and advances</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Gueddida, Saber</au><au>Yan, Zeyin</au><au>Gillet, Jean-Michel</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Development of a joint refinement model for the spin‐resolved one‐electron reduced density matrix using different data sets</atitle><jtitle>Acta crystallographica. Section A, Foundations and advances</jtitle><addtitle>Acta Crystallogr A Found Adv</addtitle><date>2018-03</date><risdate>2018</risdate><volume>74</volume><issue>2</issue><spage>131</spage><epage>142</epage><pages>131-142</pages><issn>2053-2733</issn><issn>0108-7673</issn><eissn>2053-2733</eissn><abstract>The paper describes a joint refinement model of the spin‐resolved one‐electron reduced density matrix using simultaneously magnetic structure factors and magnetic directional Compton profiles. The model is guided by two strategies: (i) variation of basis functions and (ii) variation of the spin population matrix. The implementation for a finite system is based on an expansion of the natural orbitals on basis sets. To show the potential benefits brought by the joint refinement model, the paper also presents the refinement results using magnetic structure factors only. The joint refinement model provides very satisfactory results reproducing the pseudo‐data. In particular, magnetic Compton profiles have a strong effect not only on the off‐diagonal elements of the spin‐resolved one‐electron reduced density matrix but also on its diagonal elements.
A joint refinement model of the spin‐resolved one‐electron reduced density matrix is described and validated. The new model provides very satisfactory results.</abstract><cop>5 Abbey Square, Chester, Cheshire CH1 2HU, England</cop><pub>International Union of Crystallography</pub><pmid>29493542</pmid><doi>10.1107/S2053273318000384</doi><tpages>11</tpages><orcidid>https://orcid.org/0000-0001-8974-0766</orcidid><orcidid>https://orcid.org/0000-0001-7922-8152</orcidid><oa>free_for_read</oa></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 2053-2733 |
| ispartof | Acta crystallographica. Section A, Foundations and advances, 2018-03, Vol.74 (2), p.131-142 |
| issn | 2053-2733 0108-7673 2053-2733 |
| language | eng |
| recordid | cdi_hal_primary_oai_HAL_hal_01795046v1 |
| source | Wiley; Alma/SFX Local Collection |
| subjects | Basis functions Condensed Matter Crystallography Density Elastic scattering Electron spin Electrons joint refinement model magnetic Compton scattering Magnetic structure Materials Science one‐electron reduced density matrix Physics polarized neutron diffraction spin density/momentum spin density |
| title | Development of a joint refinement model for the spin‐resolved one‐electron reduced density matrix using different data sets |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-29T11%3A37%3A06IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_hal_p&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Development%20of%20a%20joint%20refinement%20model%20for%20the%20spin%E2%80%90resolved%20one%E2%80%90electron%20reduced%20density%20matrix%20using%20different%20data%20sets&rft.jtitle=Acta%20crystallographica.%20Section%20A,%20Foundations%20and%20advances&rft.au=Gueddida,%20Saber&rft.date=2018-03&rft.volume=74&rft.issue=2&rft.spage=131&rft.epage=142&rft.pages=131-142&rft.issn=2053-2733&rft.eissn=2053-2733&rft_id=info:doi/10.1107/S2053273318000384&rft_dat=%3Cproquest_hal_p%3E2009212224%3C/proquest_hal_p%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2009212224&rft_id=info:pmid/29493542&rfr_iscdi=true |