https://github.com/cndaqiang/DFT-EXERCISES

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]。
https://github.com/cndaqiang/DFT-EXERCISES

density-functional-theory-exercises dft vasp

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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]。

• Host: GitHub
• URL: https://github.com/cndaqiang/DFT-EXERCISES
• Owner: cndaqiang
• Created: 2018-12-03T16:33:29.000Z (almost 6 years ago)
• Default Branch: master
• Last Pushed: 2021-08-27T07:19:58.000Z (about 3 years ago)
• Last Synced: 2024-06-29T11:34:41.798Z (5 months ago)
• Topics: density-functional-theory-exercises, dft, vasp
• Language: Shell
• Homepage:
• Size: 9.76 MB
• Stars: 51
• Watchers: 1
• Forks: 23
• Open Issues: 1
• Metadata Files:
  • Readme: README.md

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README

        
# DFT-EXERCISES

DENSITY FUNCTIONAL THEORY EXERCISES

- 输入文件、脚本、相关文件 各文件夹

- 习题解答 solution.pdf

- 注: 所有的输入文件不包含POTCAR

## contents

![image](https://user-images.githubusercontent.com/26620270/102570651-bff30380-4122-11eb-834e-3be47d54d2bd.png)

## Stargazers over time

[![Stargazers over time](https://starchart.cc/cndaqiang/DFT-EXERCISES.svg)](https://starchart.cc/cndaqiang/DFT-EXERCISES)