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2dm-gap

Machine learning potentials for Two-Dimensional Materials

alamode_tutorial

Tutorial files for alamode

api_phonons

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

boltzgnu

BoltzGnu Contains Gnuplot Scripts which allow to plot BoltzTraP Output Data

boltztrap-extraction

Extracting Boltzrap data

bte-barna

Extension of almaBTE's Monte Carlo code beyond the relaxation-time approximation.

electron-phonon-coupling

This repository contains the code and some files for my electron-phonon coupling research.

elphmod

Python modules to handle electron-phonon models

epa

Electron-phonon averaged approximation

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.

epwgen

script to generate input files for EPW

espresso-bands

Plots bands and fatbands from quantum espresso output files

kaldo

Anharmonic Lattice Dynamics

md2tau

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

modecode

Massively parallel vibrational mode calculator.

modemap

A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.

nnp_ga2o3

Neural Network Potential for Beta-Ga2O3

onebandscattering-nonperturbative

Matlab >>non-perturbative<< implementation of single band Boltzmann scattering

openbte

Phonon Boltzmann Transport Equation

phonon-lifetimes

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

phonon-thermal-transport

This repository contains 'sample' LAMMPS input scripts for molecular dynamics thermal conductivity simulation and phonon mode analysis, various python post processing scripts, and other other key files, including initial atomistic model of stochastically created polycrystalline graphene, that work as input for the different scripts.

phonon_spectrum

Phonon_spectrum calculate for clusters

phononsed

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

phonontersoff

calculating phonon for zincblende nanostructures using Tersoff potential

phononthf

phonopy_vesta

Export Eigenvectors from Phonopy format to VESTA

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.

specg

Spectral contribution of interfacial thermal conductance from MD data

thermalization_kapitza_resistance

Matlab code for measurement of the thermalization time as a function of Kapitza Resistance

tools

Some Tools