ab-initio-simulations topic

Deep neural networks for density functional theory Hamiltonian.

mzjb

Sparse Gaussian Process Potentials

amirhajibabaei

Quantum Visualization Interacting Toolkit for Ab-initio Simulations

quantumVITAS

A solver for the coupled and decoupled electron and phonon Boltzmann transport equations.

nakib

Extended DeepH (xDeepH) method for magnetic materials.

mzjb

Tight-binding package written in Julia

HopTB

Quantum Monte Carlo package, TurboRVB

sissaschool