Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

Julia codes to play with Phonons

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

Phonon for AiiDA

Monte Carlo simulator of phonon and heat transport in nanostructures

Python program for analyzing the output files of phonopy.

Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and ML/AI.

A Python package for numerical quantum mechanics of chain-like systems based on tensor trains

TISH solver in Julia by discretisation, combined with a deformation potential estimate of Electron-Phonon coupling

Python code to simulate phonon transport in nanodevices using the Monte Carlo method from ab-initio phonon data.

Automatic Differentiation of Interatomic Potentials with Phonons in Julia: ADIP².jl

Converts anisotropic displacement parameters to different parametrizations and can also handle Phonopy output.

Disordered Methylammonium-Lead-Halide 1x1x1 Pseudocubic structures, codes and realisations

Collection of codes for the discipline Solid State Electronics

Collection of scripts for running phonon calculations using machine-learned interatomic potentials

Useful codes for first-principle phonon calculations using the results from phonopy

Generalized 2D phonon transport using a Monte Carlo method

Demonstration of the AiiDA-Vibroscopy package.

A selection of reports from my BSc Physics degree at the University of Bristol

Computational condensed matter research code written in C++. Primary applications relate to low-dimensional carbon nanomaterials, phonons, and structural optimization.