chejunwei2

AMMCR

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

lammps-data-processing

针对开源模拟软件Lammps导出的数据文件，个人采用Python脚本进行数据处理并科研绘图，并取得相关的论文成果。

md2tau

This code extracts line width of phonons from specular energy density (SED) calculated with LAMMPS.

ParamGULP

Fitting interatomic potential for molecular dynamics

PhononSED

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

Postprocessing-for-alamode

Postprocess the phonon spectra, phonon dos, atomic participation rate, mean square displacement, scattering rate, and energy cumulative and differential lattice thermal conductivity.

thermal_conductivity_code

Allen-Feldman thermal conductivity compatible to GULP implementation

ThermalTools

LAMMPS plugins for thermal conductivity and density of states calculation

thirdorder

calculate third order force constants

WPPT

Wavelike and Particlelike Phonon Transport (WPPT) Solver

chejunwei2/WPPT

Wavelike and Particlelike Phonon Transport (WPPT) Solver

chejunwei2/AMMCR

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

chejunwei2/md2tau

This code extracts line width of phonons from specular energy density (SED) calculated with LAMMPS.

chejunwei2/PhononSED

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

chejunwei2/thirdorder

calculate third order force constants

chejunwei2/AICON2

AICON2: A program for calculating transport properties quickly and accurately

chejunwei2/alamode

Ab initio simulator for thermal transport and lattice anharmonicity

chejunwei2/amset

Electronic transport properties from first-principles calculations

chejunwei2/calphy

A Python library and command line interface for automated free energy calculations

chejunwei2/chejunwei2.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

chejunwei2/crysxpp

Code for Crysxpp for NPJ Computational Submission

chejunwei2/curie_calculator

Magnetic critical temperature Calculator

chejunwei2/DFTBP

LAMMPS code for DFTB+

chejunwei2/freepaths

Monte Carlo simulator of phonon and heat transport in nanostructures

chejunwei2/InterMol

Conversion tool for molecular simulations

chejunwei2/kaldo

Anharmonic Lattice Dynamics

chejunwei2/kliff

KIM-based Learning-Integrated Fitting Framework (KLIFF).

chejunwei2/LIGGGHTS-PFM

This is an academic adaptation of the LIGGGHTS software package, released by the Department of Particulate Flow Modelling at Johannes Kepler University in Linz, Austria http://www.jku.at/pfm

chejunwei2/modecode

chejunwei2/phoebe

A collection of Phonon and Electron Boltzmann Equation Solvers

chejunwei2/potfit

potfit force-matching code

chejunwei2/pyiron_meltingpoint

A fully automated approach to determine the melting temperature of crystalline materials

chejunwei2/QHA

Implementing the quasi-harmonic approximation in 3D

chejunwei2/RXMD

RXMD : Linear-Scaling Parallel Reactive Molecular Dynamics Simulation Engine

chejunwei2/SpaceGroupIrep

A mathematica package for irreducible representations of space group

chejunwei2/test

chejunwei2/TTM_inputs_from_DFT_results

Calculation of the electron-phonon coupling parameter and heat capacities (i.e. all material-specific quantities required for a two-temperature model) from density functional theory results (electron and phonon densities of states, Eliashberg function)

chejunwei2/Tutorials_CP2K

Tutorials on CP2K calculations

chejunwei2/uf3

UF3: a python library for generating ultra-fast interatomic potentials

chejunwei2/upho

Band unfolding for phonons