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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 Crystal structure prediction ： ウィキペディア英語版 Crystal structure prediction Crystal structure prediction (CSP) is the calculation of the crystal structures of solids from first principles. Reliable methods of predicting the crystal structure of a compound, based only on its molecular structure, has been a goal of the physical sciences since the 1950s. Computational methods employed include simulated annealing, evolutionary algorithms, distributed multipole analysis, random sampling, basin hopping, data mining, density functional theory and molecular mechanics. ==History== The crystal structures of simple ionic solids have long been rationalised in terms of Pauling's rules, first set out in 1929 by Linus Pauling. For metals and semiconductors one has different rules involving valence electron concentration. However, prediction and rationalization are rather different things. Most commonly, by crystal structure prediction one understands search for minimum-energy arrangement of the atoms (or, for molecular crystals, of the molecules) in space. The problem has two facets - combinatorial (the "search" problem, in practice most acute for inorganic crystals), and energetic ("ranking", most acute for molecular organic crystals). For complex non-molecular crystals ("search problem"), major recent advances have been the Martonak version of metadynamics, the Oganov-Glass evolutionary algorithm USPEX,. The latter is capable of solving the global optimization problem with up to a few hundred degrees of freedom, while the approach of metadynamics is to reduce all structural variables to a handful of "slow" collective variables (which often works). 抄文引用元・出典: フリー百科事典『 ウィキペディア（Wikipedia）』 ■ウィキペディアで「Crystal structure prediction」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.