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。
Accordingly, we employ a new approach named the first-principle calculation aided construction of n-body potentials.
针对这一困难，我们采用了第一性原理辅助构建多体势的方法。
Accordingly, we employ a new approach named the first-principle calculation aided construction of n-body potentials.
针对这一困难，我们采用了第一性原理辅助构建多体势的方法。
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