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tightbinding

Simple SPS* tight binding code based on parameters from Vogl, Hjalmarson & Dow

tightbinding-1

Semi-empirical tight-binding computation of the electronic structure of semiconductors

tikit

Resources for topological insulator calculations

tutorials

机器学习相关教程

tutorials-1

Yambo Tutorials

tutorials_cp2k

Tutorials on CP2K calculations

uppasd

The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.

uppasd_scripts

vampire

Atomistic simulator for magnetic materials

vasp

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

vasp-examples

A collection of examples for running different types of VASP calculations.

vasp-plot-modes

Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP

vasp-pv

A shell script for calculating many interesting materials' parameters for photovoltaic applications, includng Band gap, polarisation

vasp-script

vaspy

Manipulating VASP files with Python.

vasp_tdm

Transition Dipole Moments from VASP WAVECAR

w2dynamics

A continuous-time hybridization-expansion Monte Carlo code for calculating n-particle Green's functions of the Anderson impurity model and within dynamical mean-field theory.

wannier_tools

WannierTools: An open-source software package for novel topological materials

yambo

This is the official GPL repository of the yambo code