Graphics Processing Units Molecular Dynamics
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Updated
May 25, 2024 - Cuda
Graphics Processing Units Molecular Dynamics
Auto-generated C# / .NET bindings for Valve's Steam Audio (Phonon)
The Dark Matter Ab initio maGnon/phonon Interaction Calculator (DarkMAGIC) is a python package for computing DM interaction rates with collective excitations based on ab initio calculations of material properties.
Ab initio simulator for thermal transport and lattice anharmonicity
Phonon anharmonicity analysis from molecular dynamics
A Julia version of https://github.com/MineralsCloud/qha (in progress)
Automated all-functionals infrared and Raman spectra, and phonons.
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
Polariton and polaron (electron-boson coupled) systems from a quantum chemical perspective.
Python package for studying material's electronic transport data
LAMMPS interface for phonon calculations using phonopy
Semiemperical quasiharmonic thermal elasticity
Open-source software to post-process Abinit (https://www.abinit.org) data and more ! See qAgate (https://github.com/piti-diablotin/qAgate) for more advanced Graphical User Interface
Set of Fortran codes for TDA, 2 and 3 -phonon diagonalization of nuclear Hamiltonian within Equation-of-motion Phonon Method
Webservice to listen Webradio via MPD.
Phonon is a responsive front-end framework with a focus on simplicity and flexibility
Part of my work realized during the years as a PhD student. I was in the team MEMO of the CIRIMAT lab in Toulouse. I study via a multi-scale approach the influence influence of H, C, N impurities and point defects on the solubility and diffusion of the oxygen in the nickel (fcc phase). My works was under the supervision of Damien Connétable and …
Open-source software to post-process Abinit (https://www.abinit.org) data and more ! See qAgate (https://github.com/piti-diablotin/qAgate) for more advanced Graphical User Interface
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