针对表面接枝二分散聚合物与溶剂的混合体系建立了描述聚合物平衡态密度分布的自洽场理论。
The density profiles in a mixture of bidisperse polymer brushes and solvent are simulated with the aid of a self-consistent field theory.
分波局域态密度给出了体系中各原子间的轨道相互作用。
Partial-wave local density of slates gave interactions between atoms.
本文基于局域密度泛函理论（LDF）和LMTO-ASA方法，计算了稳定的六角结构碳化钨和碳化钼的自洽能带结构，总态密度和分波态密度。
The self-consistent band structure, total and partial density of states for the stable compounds hcp-WC and MoC are calculated by the LMTO-ASA method based on Kohn-Sham's LDF theory.
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