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CASTEP

平面波赝势方法

CASTEP（平面波赝势方法）Cambridge Sequential Total Energy Package)是由剑桥凝聚态理论研究组开发的一款基于密度泛函理论的先进量子力学程序。

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通过赝势平面波法

通过赝势平面波法(CASTEP)及全电势线性缀加平面波法(FIAPW),以bcc-Fe为对象,研究第一性原理计算立方结构Fe基磁性材料弹性系数的方法,分析影响计算立方结构...

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串行总能量包

）磷酸铁（ME = Na和中，x = 0-0.40）计算平面波赝势法剑桥的串行总能量包（CASTEP）程序。?

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短语

abstract: CASTEP is a commercial (and academic) software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles. CASTEP permits geometry optimisation and finite temperature molecular dynamics with implicit symmetry and geometry constraints, as well as calculation of a wide variety of derived properties of the electronic configuration.

以上来源于: WordNet

CASTEP is a software package which USES density functional theory to provide a good atomic-level description of all manner of materials and molecules.

CASTEP是使用密度的一个软件包裹提供对各种各样的材料和分子的好原子水平的描述的功能的理论。

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Secondly, the geometric structures, stability and electronic properties of carbon nanoscrolls are calculated by using the first principles density functional calculation package CASTEP.

其次，采用第一性原理密度泛函软件包CASTEP计了算碳纳米卷的几何结构、稳定性以及电子属性。

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