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翻訳と辞書　辞書検索 [ 開発暫定版 ] スポンサード リンク PARATEC ： ウィキペディア英語版 PARATEC PARATEC (PARAllel Total Energy Code) is a package that performs ab-initio quantum-mechanical total energy calculations using pseudopotentials and a plane wave basis set. PARATEC is designed primarily for a massively parallel computing platform and can run on serial machines. Calculations of XANES within such full-potential approach has been implemented within PARATEC. The total energy minimization of the electrons can be done by two methods: (i) the more traditional self-consistent field (SCF) method and (ii) direct minimization (currently only implemented for systems with a gap) of the total energy. ==References== (B.G. Pfrommer, J. Demmel, and H. Simon, “ Unconstrained Energy Functionals for Electronic Structure Calculations”, J. Comp. Phys. 150, 287 (1999) ) (ウィキペディア（Wikipedia）』 ■ウィキペディアで「PARATEC」の詳細全文を読む スポンサード リンク 翻訳と辞書 : 翻訳のためのインターネットリソース Copyright(C) kotoba.ne.jp 1997-2016. All Rights Reserved.