RongkunChen

RongkunChen's Stars

• brucefan1983/Molecular-Dynamics-Simulation

  Sample codes for my book on molecular dynamics simulation

  Language:Jupyter Notebook19010152

• hackingmaterials/amset

  Electronic transport properties from first-principles calculations

  Language:Python136173646

• abelcarreras/DynaPhoPy

  Phonon anharmonicity analysis from molecular dynamics

  Language:Python116182952

• materialsproject/mpmorph

  MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently under development. It relies heavily on tools developed by the Materials Project (pymatgen, custodian, fireworks) and atomate.

  Language:Python6412431

• nanoengineering/EPW-nano

  Modified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-phonon scattering, defect scattering, and phonon drag.

  Language:Fortran265111

• InWonYeu/interphon

  Interfacial Phonon code

  Language:Python251412

• kYangLi/Twist2D

  Python code for twisting the 2D materials.

  Language:Python242010

• WOOHYUNHAN/phononTB

  Construct phonon tight-binding model and calculate its topological properties

  Language:Python24508

• caizefeng/deltaspin

  A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP

  Language:Shell23315

• conodipaola/kg4vasp

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

  Language:Fortran222414

• xinqian-mit/API_Phonons

  This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.

  Language:Jupyter Notebook22219

• brian-dellabetta/nonEquilibriumGreensFunction

  Calculates transport dynamics of a customizable channel and contact configuration in the Non-Equilibrium Green's Function Formalism

  Language:Fortran19408

• anufrievroman/freepaths

  Monte Carlo simulator of phonon and heat transport in nanostructures

  Language:Python164164

• brucefan1983/VASP-post-processing

  Some codes/scripts I wrote for post-processing the ugly formatted VASP outputs.

  Language:C++12112

• tyst3273/phonon-transmission

  Harmonic phonon transmission calculations from molecular dynamics trajectories

  Language:Python12307

• HechtSin/SQE_phonon

  Phonon dynamical structure factor calculation

  Language:Python11207

• condmatr/ElphonPy

  Python Interface for Quantum Espresso and EPW codes.

  Language:Python8104

• sheikhahnaf/lammps_vibrational_DOS

  Language:Python8104

• syang-creater/eigenvector_weighted_phonon_dispersion

  plot eigenvector weighted phonon dispersion with band.yaml file

  Language:Python8102

• caohao001/MD-data-analysis

  AIMD数据后处理

  Language:Python70

• grvkr0807/PhononSED

  Calculation of Phonon Lifetimes using Spectral Energy Density (MD based calculation)

  Language:MATLAB6105

• suan12/kg4vasp

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

  Language:Fortran3000

• suan12/TDM

  Script to calculate the transition dipole moment <a|mu|b> with wave functions in CUBE format

  Language:Fortran2000

• jsyony37/FourPhonon

  Our paper has been accepted at Comput Phys Commun and is available online: https://doi.org/10.1016/j.cpc.2021.108179. We highly recommend you put your related questions in 'Discussions' section.

  Language:Fortran11

• pauliwu/phonon-lifetimes

  A script to compute (phonon) power-spectra, and corresponding frequencies and phonon-lifetimes from atomic positions obtain by molecular dynamics.

  Language:Python1000

• pauliwu/Python-100-Days

  Python - 100天从新手到大师

  Language:Jupyter Notebook1000

• suan12/empirical_thermal_conductivity

  Estimate the thermal conductivity using empirical models

  Language:Python1101

• suan12/surfGF

  surface green function calculation

  Language:Python120

• suan12/XDATCAR_distance

  Calculate atomic distances in not orthogonal cell

  Language:Fortran120

• Zhangquan2018/Phonopy_VESTA

  Export Eigenvectors from Phonopy format to VESTA

  Language:Python1000