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]。

A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.

A simple walkthrough and template for NEB runs on VASP.

Converts bestsqs.out generated by mcsqs of ATAT package to Quantum-Espresso and VASP format.

VASP structure relaxations bash and gnuplot scripts.

It's an automation script for running VASP.(VASP: Top-tier materials science software using density functional theory for precise electronic structure simulations, vital for predicting material properties and studying chemical reactions.)

RVASP is to automate the repetitive operations in the VASP calculation process, combining data processing and cyclic submission tasks, as well as the automation of common material calculation methods.

BASH script

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

A collection of scripts for post-processing the VASP (The Vienna Ab initio simulation package) results

Disordered Methylammonium-Lead-Halide 1x1x1 Pseudocubic structures, codes and realisations

VASP workshop material

Automated VASP & VASPKIT installer workflow for Apple Silicon. Features M-series chip detection, path normalization, and DFT+U/D3 templates. A public-safe, license-compliant build flow for macOS high-performance computing.