VASP 4.6是一款功能强大的第一性原理计算软件，基于密度泛函理论，采用Fortran编写，广泛应用于材料科学和凝聚态物理研究中。
The Vienna Ab-initio Simulation Package, commonly referred to as VASP or occasionally VAMP, is a software tool designed for performing ab-initio quantum mechanical molecular dynamics (MD) calculations using pseudopotentials and a plane wave basis set. The development of VASP began when Mike Paynes CASTEP code was brought to the University of Vienna in Austria in July 1989 by Jürgen Hafner. The main program was developed by Jürgen Hafner, along with contributions from Jürgen Furthmüller who joined the group at the Institut für Materialphysik in January 1993 and Georg Kresse.
5星
