利用第一原理密度泛函理论计算组装C60形成能和电子结构，用半经典隧穿理论研究了串联C60的电子输运特性。
The formation energy and electronic structures of the series-connected C60 molecule are calculated by the ab initio density–functional theory.
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.
使用基于密度泛函理论的第一原理平面波赝势法，研究了W原子链的结构稳定性和电子结构性质。
The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.
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