nguyen-group/QE-SSP：此存储库包含该书的示例代码：Quantum ESPITO C

项目介绍

nguyen-group/QE-SSP 是一个托管在 GitHub 上的开源项目，主要使用 Pascal 编写，目前获得 90 个 Star、31 次 Fork。

仓库全名: nguyen-group/QE-SSP
Star 数: 90
Fork 数: 31

README 摘要

SSP-QE This repository contains example codes for the book: N. T. Hung, A. R. T. Nugraha and R. Saito, Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York, 372 Pages (2022). DOI: https://doi.org/10.1201/9781003290964 ISBN: 9781003290964 (eBook) & 9789814968379 (Paperback) Directory Description Book Discussions Thank you for using our book, and don't hesitate to contact us using the…

完整内容见 GitHub 原始 README 或本页。

常见问题

QE-SSP 用什么语言开发？

主要使用 Pascal 编写，目前有 90 个 Star。

如何获取 QE-SSP 的源码？

可以直接克隆仓库：git clone https://github.com/nguyen-group/QE-SSP.git，默认分支为 master；安装与运行步骤见仓库 README。

QE-SSP 最近还在维护吗？

仓库最近一次更新为 7月7日，当前没有未关闭的 Issue；Star 数为 90，可作为社区活跃度的参考。

关于

GitHub 原始描述（英文）

This repository contains example codes for the book: Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York, 372 Pages (2022) by N. T. Hung, A. R. T. Nugraha and R. Saito.

描述取自 GitHub 官方 API，保持仓库作者书写的原文。

简要分析

热度分

157

价值分

活跃状态

活跃

density-functional-theory first-principles-calculations quantum-espresso solid-state-physics wannier90 quantum-espresso-tutorial

GitHub

语言占比

Gnuplot

Jupyter Notebook

Pascal

PostScript

Python

Roff

Shell

贡献者

nguyen-group

artnugraha

README

SSP-QE

This repository contains example codes for the book:

N. T. Hung, A. R. T. Nugraha and R. Saito, Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York, 372 Pages (2022).

DOI: https://doi.org/10.1201/9781003290964

ISBN: 9781003290964 (eBook) & 9789814968379 (Paperback)

book-dft-cover (1)

Directory Description

QE-SSP
├── gr
│   ├── scf: Total energy and self‐consistent field calculations (Sec. 3.1.1)
│   ├── ecut: Plane‐wave cut‐off energy (Sec. 3.1.2)
│   ├── k-point: k‐points for Brillouin‐zone integration (Sec. 3.1.3)
│   ├── relax: Optimizing atomic positions (Sec. 3.1.4)
│   ├── vc-relax: Optimizing unit cell (Sec. 3.1.5)
│   ├── pps: Selecting pseudopotential (Sec. 3.1.6)
│   ├── smearing: Selecting smearing function and energy (Sec. 3.1.7)
│   ├── rho: Charge density (Sec. 3.2.1)
│   ├── bands: Electronic energy dispersion (Sec. 3.2.2)
│   ├── edos: Electronic density of states (Sec. 3.2.3)
│   ├── pdos: Partial density of states (Sec. 3.2.4)
│   ├── phonon: Phonon dispersion (Sec. 3.3.1)
│   ├── phdos: Phonon density of states (Sec. 3.3.2)
│   ├── elph: Electron‐phonon interaction (Sec. 3.3.3)
│   ├── alpha: Eliashberg spectral function (Sec. 3.3.4)
│   ├── w90: Wannier functions, energy dispersion, and tight‐binding parameters (Sec. 3.6.1)
│   └── pseudo: Pseudopotential files for the C atom
├── mos2
│   ├── optic: Dielectric function, absorption spectra, and joint density of states (Secs. 3.4.2 & 3.4.1)
│   ├── raman: Non‐resonant Raman spectra (Sec. 3.4.3)
│   ├── soc: Spin‐orbit coupling (Sec. 3.5.1)
│   ├── w90: Wannier interpolation for hybrid functional (Sec. 3.6.2)
│   └── pseudo: Pseudopotential files for the Mo and S atoms
├── bi-gr
│   ├── vdw: Van der Waals interaction (Sec. 3.5.2)
│   ├── elec-field: External electric field (Sec. 3.5.3)
│   └── pseudo: Pseudopotential files for the C atom
├── dft-he: A simple DFT‐LDA program for an atom (Sec. 4.14)
├── gete: Quantum ESPRESSO input generators for an example GeTe (Sec. 6.1)
├── scripts: Shell scripts and batch jobs (Sec. 6.3)
└── matplotlib: Creating and using your Matplotlib style (Sec. 6.4.5)
└── cif2vc-relax: Python file for convent CIF file to QE input file for vc-relax

Book Discussions

Thank you for using our book, and don’t hesitate to contact us using the GitHub discussions page: https://github.com/nguyen-group/QERaman/discussions to ask any questions about the contents of the book, such as difficulty in installation, etc. The erratum of books is also updated on the discussions page.

Course Information

An online course for this book is available at: https://nguyen-group.github.io/courses/qe/. This course was used for teaching at National Taiwan University, National Taiwan Normal University, Vietnam National University - Ho Chi Minh, Tohoku University, etc.

Contributors

Nguyen Tuan Hung
Ahmad Ridwan Tresna Nugraha
Riichiro Saito

QE-SSP