first-principles-calculations topic

Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.

pranabdas

Deep neural networks for density functional theory Hamiltonian.

mzjb

A code for generating irreducible site-occupancy configurations

jichunlian

Extended DeepH (xDeepH) method for magnetic materials.

mzjb

This repository contains example codes for the book: Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York, 372 Pages (2022) by N. T. Hung, A. R. T. Nugraha and R. Saito...

nguyen-group

The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).

tkotani