cationly's repositories
cntabsorpt
Calculation of carbon nanotubes optical properties.
EmpiricalPseudopotential
Band structure computation using empirical pseudopotentials
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.
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.
Hefei-NAMD
ab-initio nonadiabatic molecular dynamics program
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)
Molecular-Dynamics-Simulation
Sample codes for my book on molecular dynamics simulation
old_pfc
High-performance phase field crystal (PFC) code for generating realistic model systems of polycrystalline graphene.
ONCVPSP
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
pfc
Tools for phase field crystal modeling of two-dimensional materials.
phononTB
Construct phonon tight-binding model and calculate its topological properties
Project_Langevin_thermostat
A molecular dynamics simulation code
pyprocar
A python package for analyzing PROCAR files obtained from VASP and Abinit
PyXtal_FF
Machine Learning Interatomic Potential Predictions
S-O-MQC-HW
Solutions for Modern Quantum Chemistry, Szabo & Ostlund
sGDML
Reference implementation of the Symmetric Gradient Domain Machine Learning model
ShengBTE
This is a GPU optimized version of ShengBTE.
swan
An open-source C++ software for efficient nanoscale quantum transport simulations
TDEP_copy
Working copy of TDEP software
ts-tbt-sisl-tutorial
Tutorials for the sisl-TBtrans-TranSiesta suite
XY-MODEL
Monte Carlo simulation on 2D XY-model
yxli8023.github.io
个人科研笔记网站