cndaqiang / DFT-EXERCISESView external linksLinks
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]。
☆66Aug 27, 2021Updated 4 years ago
Alternatives and similar repositories for DFT-EXERCISES
Users that are interested in DFT-EXERCISES are comparing it to the libraries listed below
Sorting:
- ☆23Apr 16, 2020Updated 5 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- Code to convert DFPT modes in OUTCAR files to VESTA images☆26Aug 14, 2022Updated 3 years ago
- Useful scripts for VASP☆200Dec 28, 2021Updated 4 years ago
- quick analysis of vasp calculation☆38Jun 7, 2024Updated last year
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆27Sep 27, 2019Updated 6 years ago
- Pymatgen-based script to collect structural descriptors from many atomic structures.☆13Nov 29, 2025Updated 2 months ago
- This program calculates the main correlation functions of a material: Radial Distribution Function (J(r)), Pair Distribution Function (g(…☆21Updated this week
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆23Oct 9, 2019Updated 6 years ago
- DFT post processing tools☆26Jul 24, 2024Updated last year
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆43Sep 28, 2024Updated last year
- VASP Convergence Testing (for Energy & Dielectric Constants)☆56Nov 11, 2025Updated 3 months ago
- Fix lattice component(s) during relaxation in VASP☆138Nov 27, 2025Updated 2 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- ☆60Dec 5, 2024Updated last year
- VaspCZ: an Efficient VASP Computation Assistant Program, with High Throughput Computing. 包含静态优化、过渡态计算、振动分析等☆125Feb 22, 2022Updated 3 years ago
- This a toolkit repository to read, and analysis ab initio molecular dynamics simulations☆11Apr 11, 2021Updated 4 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆10Feb 11, 2021Updated 5 years ago
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆13Aug 23, 2021Updated 4 years ago
- Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.☆17Dec 8, 2022Updated 3 years ago
- A matlab implementation of density functional theory, for demonstrative purpose☆21Sep 23, 2017Updated 8 years ago
- Harmonic phonon transmission calculations from molecular dynamics trajectories☆14Nov 11, 2019Updated 6 years ago
- Calculate 3rd order elastic constant.☆13Mar 23, 2025Updated 10 months ago
- Interfacial heat conductance☆13Sep 7, 2024Updated last year
- VASP Syntax for the VIM editor☆11Feb 13, 2019Updated 7 years ago
- Dual Adaptive Sampling for Machine Learning Interatomic potential.☆10Dec 3, 2021Updated 4 years ago
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 2 years ago
- A book on modeling materials using VASP, ase and vasp☆422Updated this week
- A Python library for electronic structure pre/post-processing☆201Jan 29, 2026Updated 2 weeks ago
- A collection of command line utilities for manipulating VASP input / outpu☆25Mar 4, 2022Updated 3 years ago
- ☆24Jan 22, 2026Updated 3 weeks ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Updated this week
- phq: a Fortran code to compute phonon quasiparticle properties and dispersions☆14Aug 16, 2019Updated 6 years ago
- Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.☆13Aug 15, 2020Updated 5 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆64May 30, 2019Updated 6 years ago
- Lecture materials for: Ab initio methods in solid state physics.☆28Jan 4, 2026Updated last month
- Data files which may be used to test examples accompanying the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. T…☆15Oct 7, 2017Updated 8 years ago