Pinned Repositories
boltzmann
ICCP project 3, Lattice Boltzmann
burai
BURAI, a GUI system of Quantum ESPRESSO
Chern_nubmer_calculation
Using different method to calculate Chern number for Haldane model
DynaPhoPy
Phonon Analysis from Molecular Dynamics Data
HartreeFock
A simple Fortran 90 Hartree Fock code
Huckel-Energy
Very simple program to calculate the relative energies of molecules according to the Tight Binding model
Kosterlitz-Thouless-PT
2-D XY Model with Monte Carlo method to simulate the KT Phase Transition
nmdpy
original Normal Mode Decomposition in py
wannier90_utilities
This repository contains a set of Python scripts that work as utilities to the "wannier90" open-source code
xyz_utilities
This repository contains Python scripts for manipulating files in "xyz" format
cationly's Repositories
cationly/VASPBERRY
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
cationly/cntabsorpt
Calculation of carbon nanotubes optical properties.
cationly/FourPhonon
Our paper has been submitted for journal review and currently you can refer to our arXiv version: arXiv:2104.04895. We highly recommend you put your related questions in 'Discussions' section.
cationly/Fourthorder
In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). Please post your questions in the 'Discussion' section of FourPhonon repository.
cationly/Hefei-NAMD
ab-initio nonadiabatic molecular dynamics program
cationly/HFUTCheaterCollection
Hefei University of Technology 投稿、举报、监督、咨询Email:hfutcheater@proton.me blog| https://hfut-cheater.github.io 合肥工业大学 安徽 作弊 造假 贪污 论文抄袭 贿赂 包庇 权力寻租 挪用基金 组织舞弊 越南留学生反华 南沙群岛 购买比赛 集体舞弊|作弊封神榜 包庇行政名单
cationly/Mathematical-Modeling-In-Python
用Python实现了《数学建模算法与应用》第二版中的部分示例代码. (原书中使用的是Matlab)
cationly/Molecular-Dynamics-Simulation
Sample codes for my book on molecular dynamics simulation
cationly/old_pfc
High-performance phase field crystal (PFC) code for generating realistic model systems of polycrystalline graphene.
cationly/ONCVPSP
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
cationly/pfc
Tools for phase field crystal modeling of two-dimensional materials.
cationly/phononTB
Construct phonon tight-binding model and calculate its topological properties
cationly/physics1
cationly/physics2
cationly/physics3
cationly/Project_Langevin_thermostat
A molecular dynamics simulation code
cationly/pyprocar
A python package for analyzing PROCAR files obtained from VASP and Abinit
cationly/PyXtal_FF
Machine Learning Interatomic Potential Predictions
cationly/Quantum-Espresso-Tutorial-2019-Projects
cationly/S-O-MQC-HW
Solutions for Modern Quantum Chemistry, Szabo & Ostlund
cationly/sakurai-notes
cationly/ShengBTE
This is a GPU optimized version of ShengBTE.
cationly/swan
An open-source C++ software for efficient nanoscale quantum transport simulations
cationly/szaboqc
cationly/TDEP_copy
Working copy of TDEP software
cationly/tinydft
A minimalistic atomic Density Functional Theory (DFT) code
cationly/tools.tdep
cationly/ts-tbt-sisl-tutorial
Tutorials for the sisl-TBtrans-TranSiesta suite
cationly/XY-MODEL
Monte Carlo simulation on 2D XY-model
cationly/yxli8023.github.io
个人科研笔记网站