活性區矩陣 的英文怎麼說
中文拼音 [huóxìngqūjǔzhèn]
活性區矩陣
英文
core matrix- 活 : Ⅰ動詞1 （生存; 有生命） live 2 [書面語]（救活） save （the life of a person）:活人無算 （of a goo...
- 性 : Ⅰ名詞1 （性格） nature; character; disposition 2 （性能; 性質） property; quality 3 （性別） sex ...
- 區 : 區名詞（姓氏） a surname
- 矩 : 名詞1. （畫直角或正方形、矩形用的曲尺） carpenter's square; square2. （法度; 規則） rules; regulations 3. [物理學] moment
- 陣 : Ⅰ名詞1 （作戰隊伍的行列或組合方式） battle array [formation]: 布陣 deploy the troops in battle fo...
- 活性 : [化學] activity; active; activated活性肥料 active fertilizer; 活性酵母 active dry yeast; 活性粘土...
- 矩陣 : [數學] matrix; array
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A method is proposed to construct a localized active functional space from the density matrix of a large system. the large system is partitioned into central and surrounding areas. the active functional space is mainly localized on the central area. it contains all basis functions centered at the central area and all the orbitals which consist of the basis functions localized in the surrounding area and interact with the basis functions in the central area to a certain extent. an integral number of electrons are involved in the localized active functional space which can be considered as a relatively independent subsystem in the large system and for which formally isolated quantum chemical calculations can be performed. the related program has been coded and is checked through calculating the number of 4
報道了從大體系的密度矩陣出發構造定域于指定局部的活性泛函空間的方法和程序。將大體系劃分為中心區和環境區，活性泛函空間包含中心區的基函數及與其有相互作用的環境區軌道，容納整數個電子，構成大體系的一個相對獨立的子體系，可以在其中進行獨立的量子化學計算。通過計算鑭系氯化物和水合離子的4
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