Multi-slice finite difference method for full potential calculation of low energy electron diffraction spectra
We propose a multi-slice finite difference method for full potential calculation of low energy electron diffraction spectra. This method keeps the accuracy of the original finite difference (FD) method but reduces the required storage memory and computation time by more than two orders of magnitude....
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| Veröffentlicht in: | Journal of physics. Condensed matter 2007-09, Vol.19 (38), p.386203-386203 (8), Article 386203 |
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| container_end_page | 386203 (8) |
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| container_issue | 38 |
| container_start_page | 386203 |
| container_title | Journal of physics. Condensed matter |
| container_volume | 19 |
| creator | Wu, Huasheng Wang, Jing So, Ricky Tong, S Y |
| description | We propose a multi-slice finite difference method for full potential calculation of low energy electron diffraction spectra. This method keeps the accuracy of the original finite difference (FD) method but reduces the required storage memory and computation time by more than two orders of magnitude. The gain in speed and reduction in memory requirement allow, for the first time, full potential LEED spectra calculations to be carried out for many realistic systems. In this method, the unit cell of a crystal is divided into thin slices in the depth direction. The reflection and transmission coefficients of each slice are calculated by the FD method. The final reflectivity of the crystal is obtained by combining contributions from all slices using a simple recurrent formula. |
| doi_str_mv | 10.1088/0953-8984/19/38/386203 |
| format | Article |
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This method keeps the accuracy of the original finite difference (FD) method but reduces the required storage memory and computation time by more than two orders of magnitude. The gain in speed and reduction in memory requirement allow, for the first time, full potential LEED spectra calculations to be carried out for many realistic systems. In this method, the unit cell of a crystal is divided into thin slices in the depth direction. The reflection and transmission coefficients of each slice are calculated by the FD method. 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Condensed matter</title><description>We propose a multi-slice finite difference method for full potential calculation of low energy electron diffraction spectra. This method keeps the accuracy of the original finite difference (FD) method but reduces the required storage memory and computation time by more than two orders of magnitude. The gain in speed and reduction in memory requirement allow, for the first time, full potential LEED spectra calculations to be carried out for many realistic systems. In this method, the unit cell of a crystal is divided into thin slices in the depth direction. The reflection and transmission coefficients of each slice are calculated by the FD method. The final reflectivity of the crystal is obtained by combining contributions from all slices using a simple recurrent formula.</description><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>Electron diffraction and scattering</subject><subject>Exact sciences and technology</subject><subject>Low-energy electron diffraction (leed) and reflection high-energy electron diffraction (rheed)</subject><subject>Physics</subject><subject>Structure of solids and liquids; crystallography</subject><issn>0953-8984</issn><issn>1361-648X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><recordid>eNqFkNFqFDEUhkNR6Fp9BcmN3o2bTJLZE_BGilWh4o2F3oVs5kQj2cmYZJC-vZluqVALhUDg8P3n53yEvObsHWcAW6aV6ECD3HK9FdDe0DNxQjZcDLwbJFw_I5t76JS8KOUXY0yCkBsyfV1iDV2JwSH1YQoV6Ri8x4xTmxyw_kwj9SlTv8RI51RxqsFG6mx0S7Q1pIkmT2P6Q3HC_OOGYkRXcxuve7J1t0iZ16F9SZ57Gwu-uvvPyNXFx-_nn7vLb5--nH-47Jwc-to5YHInoN85IXvomez3GtReeSXcaEel-kGDF47DyLnTTiCDcVAIe6_0Xu3EGXl73Dvn9HvBUs0hFIcx2gnTUoxgvGdc6gYOR9DlVEpGb-YcDjbfGM7Mqtes5sxqznBtBJij3hZ8c9dgS3PRDp1cKP_SmoEcNG_c-wcFLtRbbU1HiE_XdMd4SPP98sdZM4--8fx__omOvw4xq1c</recordid><startdate>20070926</startdate><enddate>20070926</enddate><creator>Wu, Huasheng</creator><creator>Wang, Jing</creator><creator>So, Ricky</creator><creator>Tong, S Y</creator><general>IOP Publishing</general><general>Institute of Physics</general><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7U5</scope><scope>8FD</scope><scope>L7M</scope></search><sort><creationdate>20070926</creationdate><title>Multi-slice finite difference method for full potential calculation of low energy electron diffraction spectra</title><author>Wu, Huasheng ; Wang, Jing ; So, Ricky ; Tong, S Y</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c462t-c80473827c34282042b985b5f53cdad552698f3c18d11c9c3e08d65e8bf59b573</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2007</creationdate><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>Electron diffraction and scattering</topic><topic>Exact sciences and technology</topic><topic>Low-energy electron diffraction (leed) and reflection high-energy electron diffraction (rheed)</topic><topic>Physics</topic><topic>Structure of solids and liquids; crystallography</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Wu, Huasheng</creatorcontrib><creatorcontrib>Wang, Jing</creatorcontrib><creatorcontrib>So, Ricky</creatorcontrib><creatorcontrib>Tong, S Y</creatorcontrib><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><jtitle>Journal of physics. 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This method keeps the accuracy of the original finite difference (FD) method but reduces the required storage memory and computation time by more than two orders of magnitude. The gain in speed and reduction in memory requirement allow, for the first time, full potential LEED spectra calculations to be carried out for many realistic systems. In this method, the unit cell of a crystal is divided into thin slices in the depth direction. The reflection and transmission coefficients of each slice are calculated by the FD method. The final reflectivity of the crystal is obtained by combining contributions from all slices using a simple recurrent formula.</abstract><cop>Bristol</cop><pub>IOP Publishing</pub><doi>10.1088/0953-8984/19/38/386203</doi></addata></record> |
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| source | IOP Publishing Journals; Institute of Physics (IOP) Journals - HEAL-Link |
| subjects | Condensed matter: structure, mechanical and thermal properties Electron diffraction and scattering Exact sciences and technology Low-energy electron diffraction (leed) and reflection high-energy electron diffraction (rheed) Physics Structure of solids and liquids crystallography |
| title | Multi-slice finite difference method for full potential calculation of low energy electron diffraction spectra |
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