初夏阳光

Quick Start of VASP 本教程基于 HPC of zhenggroup 集群环境 一、VASP简介关于 VASPhttps://www.vasp.at/info/about/The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles. VASP是用于原子尺度材料模拟的计算程序，基于第一性原理 计算电子结构性质 计算量子力学分子动力学 VASP computes an approximate solution to the many-body Schrödinger equation, either within density functional theory (DFT), solving the Kohn- ...