Deep neural networks for density functional theory Hamiltonian.

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

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.

A code for generating irreducible site-occupancy configurations

Extended DeepH (xDeepH) method for magnetic materials.

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

Open-source first-principles computational toolkit for the efficient calculation of the strength of materials in 1D, 2D, and 3D materials at both zero and finite temperatures

A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO

A compressive-shear biaxial stress field model for analyzing the anisotropic mechanical behavior of crystal (Developed based on Python).

Ab initio calculation of the spin Hall conductivity in topological insulators using Quantum ESPRESSO and Wannier90 codes.

A general-purpose graphic user interface for ab initio dynamical mean-field theory codes

This repository contains several ground state Density Functional Theory (DFT) calculations within the framework of Quantum Espresso of various bi-layers of 2D Transition Metal Dichalcogenides as their potential use as nano energy generators along with their electronic structures and structural stability calculations.

Automate Quantum Espresso routines

A Julia-Python interface of https://github.com/MineralsCloud/qha

Documentation for the Zen computation framework

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches

Tests for the Zen computation framework

Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO