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

comatphys.github.io

Numerical simulations of phonon-induced non-Markovianity in silicon-vacancy (SiV) centers in diamond, as used in "Phonon-induced non-equilibrium dynamics of a single solid-state spin" (Norambuena, Tancara, Chomali-Castro, Castillo, 2024).

An AMReX-enabled model for ballistic phonon transport. Built upon FHDeX, a library for stochastic hybrid models and algorithms for fluid dynamics.

Code for the long-range 1-electron-2-phonon spectral function, accompanies Phys. Rev. B 111, 184320 (2025)

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

Demonstration of the AiiDA-Vibroscopy package.

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

Nonlinear Migdal-Eliashberg theory, data and code supporting https://doi.org/10.1103/ths6-1wgp, https://arxiv.org/abs/2503.04560.

Solver of harmonic equations of motion for crystals and phonon spectral function calculator.

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

Collection of codes for the discipline Solid State Electronics

Generalized 2D phonon transport using a Monte Carlo method

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

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

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

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

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

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

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