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abinit-6.2.3.tar
- 根据第一性原理，可以计算能带，态密度，描述固体结构。-According to first principles, we can calculate the energy band, density of states, describing the solid structure.
eos2.tar
- 该源代源是用于做第一性原理计算时晶格常数的优化以及求材料的体弹性模量.EOS即状态方程-The source code source is used for first-principles calculations of lattice constant optimization and find the material bulk modulus. EOS equation of state that
tools
- 此tools程序包中含有专用于做第一性原理计算各种应用脚本,如能带结构,态密度,分波态密度等...(注此tools程序必须结构vasp程序使用)-This package contains the tools dedicated to a variety of applications to do first principle calculation scr ipts, such as energy band structure, d
vasp_band
- 此软件用于将第一性原理计算结果中获得的能带结构有windows系统下可视化显示,并进行相应的分析.-This software is used to obtain first-principles calculations of the energy band structure of visual display windows system, and the corresponding analysis.
first-principles-calculation
- 做第一性原理计算的 集中了很多计算方法 会有很大的帮助-for first principles calculation
DFT
- 密度泛函数理论和从头计算法则 对于第一性原理方面的会有很大的帮助-DFT and first principles caiculation
cpmd3.13_2.tar
- 第一性原理计算分子动力学，通过密度泛函。能够计算较大规模的原子。-First-principles molecular dynamics calculations by density functional theory. Able to calculate the large-scale atoms.
script
- 原子物理第一性原理计算运算脚本，用于并行运算-Op scr ipt
createCNT
- 用来建立第一性原理计算的用的坐标程序，程序还稍有问题需要调试。-Used to create the first-principles calculation of the coordinates program, the program is also a slight problem needs to be debugged.
vasp.5.4.1.05Feb16.tar
- vasp，功能强大的第一性原理计算软件，请注意版权(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
vasp.4.6.tar
- 软件为第一性原理计算态密度理论计算包，由维也纳大学开发，使用注意版权。(DFT packages for material calculations.)
pygra-master
- 第一性原理计算工具包，可以算各类拓扑能带结构，供大家学习(The first principle calculation tool kit can calculate all kinds of topological energy band structures for everyone to learn)
CHGCAR2Tecplot
- 将VASP生成的CHGCAR格式文件合并后转变成Tecplot格式文件(Convert the combined chgcar format file generated by VASP to Tecplot format file)
plot dos
- 绘制第一性原理计算态密度图，读取数据点进行画图(First principles calculation of density of States was drawn, and data points were read for drawing)
清华DFT课件
- 学习第一性原理计算，学习使用VASP软件的使用(First principles calculation)
vasp硬核物理知识、固体物理教程
- VASP第一性原理计算的案例，通过编程以及VASP软件实现计算。(The first principle calculation case of VASP is realized by programming and VASP software.)
可复制的算例
- VASP经典案例学习，有助于快速入门第一性原理的计算(The first principle calculation case of VASP is realized by programming and VASP software.)