DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，电子的交换关联使用广义梯度近似(GGA)下的 PBE 形式的交换关联泛函描述，使用投影缀加波赝势(PAW)描述电子与核的相互作用，计算程序为 Vienna Ab initio Simulation Package(VASP) [2-6]。
Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research of Catalonia (ICIQ) during September 2021.
Crystal Repository: Extract detailed information from CIF files effortlessly with these Python scripts. Leveraging pymatgen and ASE libraries etc., these scripts provides crystal structure info, atomic data extraction, and versatility for seamless integration into various computational physics workflows.
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