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

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

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

Graphic User Interface for the Zen Computation Framework

Automate Quantum Espresso routines

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

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.

Documentation for the Zen 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