VASP是使用赝势和平面波基组，进行从头量子力学分子动力学计算的软件包，它基于CASTEP 1989版开发。VAMP/VASP中的方法基于有限温度下的局域密度近似（用自由能作为变量）以及对每一MD步骤用有效矩阵对角方案和有效Pulay混合求解瞬时电子基态。这些技术可以避免原始的Car-Parrinello方法存在的一切问题，而后者是基于电子、离子运动方程同时积分的方法。离子和电子的相互作用超缓Vanderbilt赝势(US-PP)或投影扩充波(PAW)方法描述。两种技术都可以相当程度地减少过渡金属或第一行元素的每个原子所必需的平面波数量。力与张量可以用VAMP/VASP很容易地计算，用于把原子衰减到其瞬时基态中。

陈教授经典之作，从事分子模拟的必看

Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations Worked examples that demonstrate how DFT calculations are used to solve real-world problems Further readings listed in each chapter enabling readers to investigate specific topics in greater depth

VASPKIT---VASP软件预-后处理工具介绍

For vasp.5.4.4.18Apr17-6-g9f103f2a35 The following patch addresses a few issues: Fixes a bug in the stress term when using the SCAN functional in certain pathological cases. Fixes a bug in the Thomas-Fermi potential. Fixes a bug that affected the optB88 for some atoms and molecules. Fixes some issues with the BSE at finite q. and adds support for: The CX13 vdW-DFT functional. To apply this patch gunzip the patch file and patch -p0 < patch.5.4.4.16052018 within your vasp.X.X.X root-directory.

Vasp 是一个创建和管理基于网络的虚拟议程的项目（非常适合学校）。 该项目是使用公认的和广泛支持的开源语言 PHP 以及 MySQL 后端开发的。 议程系统包含

Intel Fortran编译器安装及vasp544安装全套资源

对于VASP小白非常管用，基本是手把手教学，可以0基础入门学习VASP。Bulk计算的一些基本的计算，拟合以及优化晶格常数，都会包含在内。

计算As分子的零点振动频率，零点振动能

VASP CINEB过渡态计算过程详解，每一步如何操作等。