Computation of photoelectron and Auger-electron diffraction I. Preparation of input data for the cluster calculation PAD1
We describe the theory and implementation of multiple scattering cluster calculations of angle-resolved core-level photoelectron and Auger-electron diffraction intensities based on a concentric-shell algorithm (CSA). In this paper, we describe the first of a series of three computer programs which i...
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| Veröffentlicht in: | Computer physics communications 1998-07, Vol.112 (1), p.67-79 |
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| container_title | Computer physics communications |
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| creator | Chen, X. Saldin, D.K. |
| description | We describe the theory and implementation of multiple scattering cluster calculations of angle-resolved core-level photoelectron and Auger-electron diffraction intensities based on a concentric-shell algorithm (CSA). In this paper, we describe the first of a series of three computer programs which implement the calculations. In the present program, sorting algorithms are used to arrange atoms by their symmetry groups and into a series of concentric shells, as required by the CSA. For maximum user-friendliness, all input parameters may be specified in a self-explanatory file, which contains information about the cluster and the experimental parameters. |
| doi_str_mv | 10.1016/S0010-4655(98)00030-7 |
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Preparation of input data for the cluster calculation PAD1</title><source>Access via ScienceDirect (Elsevier)</source><creator>Chen, X. ; Saldin, D.K.</creator><creatorcontrib>Chen, X. ; Saldin, D.K.</creatorcontrib><description>We describe the theory and implementation of multiple scattering cluster calculations of angle-resolved core-level photoelectron and Auger-electron diffraction intensities based on a concentric-shell algorithm (CSA). In this paper, we describe the first of a series of three computer programs which implement the calculations. In the present program, sorting algorithms are used to arrange atoms by their symmetry groups and into a series of concentric shells, as required by the CSA. For maximum user-friendliness, all input parameters may be specified in a self-explanatory file, which contains information about the cluster and the experimental parameters.</description><identifier>ISSN: 0010-4655</identifier><identifier>EISSN: 1879-2944</identifier><identifier>DOI: 10.1016/S0010-4655(98)00030-7</identifier><identifier>CODEN: CPHCBZ</identifier><language>eng</language><publisher>Amsterdam: Elsevier B.V</publisher><subject>Angle resolved ; Auger ; Condensed matter: structure, mechanical and thermal properties ; Core-level ; Electron diffraction ; Electron diffraction and scattering ; Electron spectroscopy ; Exact sciences and technology ; Multiple scattering ; Photoelectron ; Physics ; Solid surfaces and solid-solid interfaces ; Structure of solids and liquids; crystallography ; Surface structure ; Surface structure and topography ; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties) ; Theories of diffraction and scattering ; X-ray photoelectrons diffraction</subject><ispartof>Computer physics communications, 1998-07, Vol.112 (1), p.67-79</ispartof><rights>1998</rights><rights>1998 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c433t-5dd36852129bdfdb6a23ecccc9f11caa8263cc1afc53f73f6800f95686560e863</citedby><cites>FETCH-LOGICAL-c433t-5dd36852129bdfdb6a23ecccc9f11caa8263cc1afc53f73f6800f95686560e863</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/S0010-4655(98)00030-7$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,780,784,3550,27924,27925,45995</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=2334290$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Chen, X.</creatorcontrib><creatorcontrib>Saldin, D.K.</creatorcontrib><title>Computation of photoelectron and Auger-electron diffraction I. Preparation of input data for the cluster calculation PAD1</title><title>Computer physics communications</title><description>We describe the theory and implementation of multiple scattering cluster calculations of angle-resolved core-level photoelectron and Auger-electron diffraction intensities based on a concentric-shell algorithm (CSA). In this paper, we describe the first of a series of three computer programs which implement the calculations. In the present program, sorting algorithms are used to arrange atoms by their symmetry groups and into a series of concentric shells, as required by the CSA. For maximum user-friendliness, all input parameters may be specified in a self-explanatory file, which contains information about the cluster and the experimental parameters.</description><subject>Angle resolved</subject><subject>Auger</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Core-level</subject><subject>Electron diffraction</subject><subject>Electron diffraction and scattering</subject><subject>Electron spectroscopy</subject><subject>Exact sciences and technology</subject><subject>Multiple scattering</subject><subject>Photoelectron</subject><subject>Physics</subject><subject>Solid surfaces and solid-solid interfaces</subject><subject>Structure of solids and liquids; crystallography</subject><subject>Surface structure</subject><subject>Surface structure and topography</subject><subject>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</subject><subject>Theories of diffraction and scattering</subject><subject>X-ray photoelectrons diffraction</subject><issn>0010-4655</issn><issn>1879-2944</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1998</creationdate><recordtype>article</recordtype><recordid>eNqFkEtLLDEQRoMoOD5-gpDFRXTRmkd3urOSYXyCoKCuQ0wqmktPp03Sgv_eOCOztTYFxfmqqIPQESVnlFBx_kQIJVUtmuZEdqeEEE6qdgvNaNfKism63kazDbKL9lL6X6C2lXyGvhZhOU5ZZx8GHBwe30MO0IPJsQz0YPF8eoNYbUbWOxe1WfF3Z_gxwqjjJu6HsgxbnTV2IeL8Dtj0U8oQsdG9mfo1-Ti_pAdox-k-weFv30cv11fPi9vq_uHmbjG_r0zNea4aa7noGkaZfLXOvgrNOJhS0lFqtO6Y4MZQ7UzDXcud6AhxshGdaASBTvB9dLzeO8bwMUHKaumTgb7XA4QpKdbWgnJWF7BZgyaGlCI4NUa_1PFLUaJ-RKuVaPVjUclOrUSrtuT-_R7QqTxZ7AzGp02YcV4zSQp2scagPPvpIapkPAwGrI_FrbLB_3HoG0sxk5I</recordid><startdate>19980701</startdate><enddate>19980701</enddate><creator>Chen, X.</creator><creator>Saldin, D.K.</creator><general>Elsevier B.V</general><general>Elsevier Science</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>8FD</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>19980701</creationdate><title>Computation of photoelectron and Auger-electron diffraction I. Preparation of input data for the cluster calculation PAD1</title><author>Chen, X. ; Saldin, D.K.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c433t-5dd36852129bdfdb6a23ecccc9f11caa8263cc1afc53f73f6800f95686560e863</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1998</creationdate><topic>Angle resolved</topic><topic>Auger</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Core-level</topic><topic>Electron diffraction</topic><topic>Electron diffraction and scattering</topic><topic>Electron spectroscopy</topic><topic>Exact sciences and technology</topic><topic>Multiple scattering</topic><topic>Photoelectron</topic><topic>Physics</topic><topic>Solid surfaces and solid-solid interfaces</topic><topic>Structure of solids and liquids; crystallography</topic><topic>Surface structure</topic><topic>Surface structure and topography</topic><topic>Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties)</topic><topic>Theories of diffraction and scattering</topic><topic>X-ray photoelectrons diffraction</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Chen, X.</creatorcontrib><creatorcontrib>Saldin, D.K.</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Technology Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Computer physics communications</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Chen, X.</au><au>Saldin, D.K.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Computation of photoelectron and Auger-electron diffraction I. Preparation of input data for the cluster calculation PAD1</atitle><jtitle>Computer physics communications</jtitle><date>1998-07-01</date><risdate>1998</risdate><volume>112</volume><issue>1</issue><spage>67</spage><epage>79</epage><pages>67-79</pages><issn>0010-4655</issn><eissn>1879-2944</eissn><coden>CPHCBZ</coden><abstract>We describe the theory and implementation of multiple scattering cluster calculations of angle-resolved core-level photoelectron and Auger-electron diffraction intensities based on a concentric-shell algorithm (CSA). In this paper, we describe the first of a series of three computer programs which implement the calculations. In the present program, sorting algorithms are used to arrange atoms by their symmetry groups and into a series of concentric shells, as required by the CSA. 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| ispartof | Computer physics communications, 1998-07, Vol.112 (1), p.67-79 |
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| subjects | Angle resolved Auger Condensed matter: structure, mechanical and thermal properties Core-level Electron diffraction Electron diffraction and scattering Electron spectroscopy Exact sciences and technology Multiple scattering Photoelectron Physics Solid surfaces and solid-solid interfaces Structure of solids and liquids crystallography Surface structure Surface structure and topography Surfaces and interfaces thin films and whiskers (structure and nonelectronic properties) Theories of diffraction and scattering X-ray photoelectrons diffraction |
| title | Computation of photoelectron and Auger-electron diffraction I. Preparation of input data for the cluster calculation PAD1 |
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