terryyu999 Goto Github PK

aimd

collect the repository of AIMD

aimd--xdatbus

A python toolkit for analyzing XDATCAR

aimd_toolkit

This a toolkit repository to read, and analysis ab initio molecular dynamics simulations

ammcr

Ab initio model for mobility and conductivity calculation by using Rode Algorithm

amset

Electronic transport properties from first-principles calculations

bands4vasp

bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi surfaces, Fermi vectors and spectral functions.

brillouin.jl

Brillouin zones and paths for dispersion calculations in Julia.

brillouinzones

Programs for constructing Brillouin zones in three- and two-dimensional space.

critic2

Analysis of quantum chemical interactions in molecules and solids.

dft-book

A book on modeling materials using VASP, ase and vasp

dos-integration

This code can be used to integrate the Density of states (DOS) by simply using Simpson's rule for integration

elastool

A toolkit for automatic calculation and analysis of elastic constants

electronic-transport-with-montecarlo-method

Matlab script for the Montecarlo simulation of electronic transport in a crystalline materials developed during the course "Electronic transport in crystalline and organic semiconductors" - Politecnico di Torino, a.y. 2019-2020

fanqiang

翻墙-科学上网

fotiaoqiang

佛跳墙官方版本下载页 翻墙 代理 科学上网 外网 加速器 梯子 路由

geomview

guanjihuan.com

kg4vasp

Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP

lmodea-nano

calculate chemical bond strength in solids, surfaces and molecules

obsidian_vault_template_for_graduate_student

A simple academic obsidian vault template for graduate student.

periodic-nbo

phononirep

phonopy-spectroscopy

A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.

pyprocar

A Python library for electronic structure pre/post-processing

pyqula--compute-quantum-lattice-tight-binding-models

Python library to compute different properties of quantum tight binding models in a lattice

research-method

论文写作与资料分享

single-multibandmodel

Electronic transport models for single or multiband transport

szaboqc

t4me

T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio

terryyu-world

my first github repository