Notes on valuable and unfamiliar knowledge and codes for exercise in the process of learning DFT.

DFT calc. of interband transitions in twisted bilayer BN/Gr.

Collection of bash scripts for use with quantum chemistry programs and SLURM based compute systems. Most of the scripts are for use with Gaussian but some simple scripts for ORCA have also been included.

Drug repurposing for SARS-COV-2: A high-throughput molecular docking, molecular dynamics, machine learning, & ab-initio study

deploying GPAW DFT software with docker & Alpine Linux

Graphical Utility Tool for OpenMX.

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]。