In this paper, we first introduced computer molecular simulation status and development trend of materials computation with computer molecular simulation.

本论文首先介绍了计算机分子模拟，以及计算机分子模拟下的材料计算的现状及发展趋势。

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Following, we described solid energy band theory which is one of the most successful and important theory in condensed physics, and materials computation methods with first-principle.

紧接着叙述了凝聚态物理学中最成功、最重要的理论之一——固体能带理论，以及在这一理论框架下的第一性原理的材料计算方法。

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The article demonstrates the characteristics and the meaning of the computation and design of computer analogue materials, major research methods, its present state and future prospect as well.

本文介绍了计算机模拟材料计算与设计的特点和意义、主要研究方法。

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From an economic standpoint, that obviously has some advantages over more expensive materials such as superconductors or diamonds, which have been used in other quantum computation applications.

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