通常情况下，线性缩放密度泛函理论的应用还是很少的，而密度泛函理论只能计算成百、成千的原子电子结构。

In general though, linear scaling DFT is still quite rare and DFT calculations on a routine basis typically involve a few hundreds or thousands of atoms.

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该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。

This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.

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本文应用基于密度泛函理论的第一性原理赝势法，较系统地研究了铜体相和表面相，以及锂离子在铜薄膜中的扩散行为。

Based on the density functional theory, the first principles calculation was performed to investigate the bulk, surface copper and the diffusion in the copper thin film.

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