The first-principle calculation, which is based on the Density Functional Theory, is playing important role in computational materials.

而基于密度泛函理论的第一性原理计算方法，则是计算材料科学的重要基础和核心技术。

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This is helping the computational materials science field prove it has something to offer in terms of the experimental design of new materials.

这有助于让计算机材料科学领域证明自己在新材料的试验设计方面能有所建树。

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A computational design of the semiconductor materials with specific functional has been became an important research field in computational materials science.

具有特定功能的半导体材料的计算设计，是计算材料科学的一个重要研究领域。

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The Center for Computational Materials Science and Engineering Data is an effort by ASM International to define protocols collecting, disseminating, and managing materials data.

WHITEHOUSE: External Stakeholder Activities

Recently, the firm set up its own computational materials group.

ECONOMIST: MONITOR

Iowa State University, Los Alamos National Laboratory, and Ames Laboratory, in partnership with a network of universities and industrial partners, will be initiating a series of workshops called "Mapping the Materials Genome" focused on identifying the critical research challenges and establishing the experimental and computational techniques by which the "Materials Genome" can in fact be realized.

WHITEHOUSE: External Stakeholder Activities