cndaqiang / DFT-EXERCISESLinks
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]。
☆67Updated 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:
- VASPKIT_manual markdown source!☆80Updated 6 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆62Updated 6 years ago
- ab-initio nonadiabatic molecular dynamics program☆115Updated last year
- Source codes of the 1st VASPKIT-PAPATERA CUP Awards☆26Updated 6 years ago
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆26Updated 10 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Occupation matrix control modification VASP☆50Updated 6 years ago
- ☆40Updated last year
- ☆23Updated 4 years ago
- LAMMPS interface for phonon calculations using phonopy☆88Updated last year
- ☆57Updated 10 months ago
- quick analysis of vasp calculation☆38Updated last year
- ☆57Updated 3 years ago
- Some scripting tools used for lammps input or output☆60Updated 5 months ago
- Fix lattice component(s) during relaxation in VASP☆124Updated 3 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆56Updated last year
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆56Updated 6 years ago
- A collection of scripts to interpret/organize VASP output files☆24Updated 9 years ago
- A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.☆42Updated last year
- ☆124Updated 6 years ago
- An useful tool to submit your VASP job on HPC, manage your jobs and extract eneries...自动化VASP任务提交、计算结果提取,任务文件管理的工具☆77Updated 5 years ago
- A python based, MPI enabled, Monte-Carlo calculation of 2D system using Metropolis algorithm.☆36Updated 3 years ago
- ☆22Updated 5 years ago
- Site-Occupation Disorder☆45Updated 6 months ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆28Updated 4 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆44Updated 2 years ago
- some toolkits for VASP☆32Updated 4 years ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆34Updated 9 years ago
- ☆16Updated 5 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆69Updated last week