The divide‐and‐conquer density‐functional approach: Molecular internal rotation and density of states
作者： Chengteh Lee , Weitao Yang
DOI: 10.1063/1.462039
关键词: Divide and conquer algorithms 、 Internal rotation 、 Computational physics 、 Molecule 、 Electronic energy 、 Chemistry 、 Computational chemistry 、 Electronic states 、 Rotation 、 Density of states
摘要: The divide‐and‐conquer density‐functional method recently developed by Yang is applied to the calculations of internal rotation energies and density electronic states a tetrapeptide. method, on comparison with conventional Kohn–Sham found be capable accurately describing small energy changes in rotation. further demonstrate promise for large systems beyond reach methods.
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