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第一性原理计算程序TB-LMTO-ASA 上手资料
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希望对各位搞材料计算以及对材料计算感兴趣的朋友有所帮助 多多支持哦！！ [ Last edited by scuztb on 2008-2-18 at 02:56 ] |
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SF 介绍一下软件 The linear mun-tin orbital (LMTO) method has been described in numerous publications. For a description of the LMTO method in general see Ref. 1, the tight-binding (TB) version see Ref. 2, the down-folding technique Ref. 3, the tetrahedron method Ref. 4, accuracy using overlapping spheres Ref. 5, and a detailed example Ref. 6. Some usefull books are also worth mentioning: The Mathematical Theory of Symmetry in Solids7 contains among other things all the Brillouin zones, International Tables for Crystallography8 contains all crystallographic space groups and Pearson's Handbook of Crystallographic Data for Intermetallic phases9 contains structural data for many compounds and elements. |
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3楼2008-02-18 23:42:16