first-principles-calculations

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.

density-functional-theory solid-state-physics quantum-espresso wannier90 first-principles-calculations quantum-espresso-tutorial

UpdatedOct 25, 2024
Roff

jichunlian /disorder

Star51

A code for generating irreducible site-occupancy configurations

vasp combinatorics crystal-structure supercell materials-science substitution vacancy condensed-matter-physics first-principles-calculations disordered-doping space-group-operations multicomponent-alloys

UpdatedDec 19, 2023
Fortran

mzjb /xDeepH

Star39

Extended DeepH (xDeepH) method for magnetic materials.

dft physics pytorch density-functional-theory hamiltonian first-principles-calculations ab-initio-simulations equivariant-network deeph

UpdatedJun 14, 2023
Python

tkotani /ecalj

Star33

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

pmt electronic-structure first-principles-calculations qsgw

UpdatedOct 30, 2025
Fortran

gmp007 /smatool

Star22

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

strength-of-materials first-principles-calculations first-principles-molecular-dynamics ab-initio-simulations tensile-test-data-analysis energy-storage-capacity indentation-strength

UpdatedMar 29, 2025
Python

nguyen-group /QERaman

Star19

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

quantum-espresso raman-spectroscopy first-principles-calculations resonance-raman-spectra

UpdatedDec 23, 2024
Fortran

smfarzaneh /topological-insulator-spin-hall

Star4

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

ab-initio quantum-espresso wannier90 topological-insulator first-principles-calculations spin-hall-effect

UpdatedJun 12, 2020
Shell

zmjt-cn /C-S-Stress-Field

Star4

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

python vasp vasp-calculations first-principles-calculations vaspkit compressive-shear-biaxial-stress-field anisotropic-mechanical-behavior generalized-stacking-fault-energy vienna-ab-initio-simulation-package

UpdatedApr 23, 2024
Python

Pantha-Sarker /Nanogenerator

Star1

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.

density-functional-theory quantum-espresso first-principles-calculations transition-metal-dichalcogenides nanogenerators 2d-bilayers

UpdatedSep 29, 2020
Shell

vasilsaroka /QEskillbox

Sponsor

Star1

Automate Quantum Espresso routines

python density-functional-theory quantum-chemistry quantum-espresso differential-evolution-optimization condensed-matter-physics first-principles-calculations minimization-algorithm

UpdatedJul 5, 2023
Python

huangli712 /ZenGui

Star1

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

gui density-functional-theory zen quantum-impurity-solver dynamical-mean-field-theory cimgui first-principles-calculations configuration-generator strongly-correlated-materials

UpdatedOct 2, 2025
Julia

MineralsCloud /PyQHA.jl

Star1

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

python ffi ffi-wrapper solid-state-physics materials-science julia-package quasi-harmonic-approximation first-principles-calculations

UpdatedSep 9, 2023
Julia

TQC-Antwerp /nonlinear-electron-phonon-spectral-function

Star0

Code for the long-range 1-electron-2-phonon spectral function, accompanies Phys. Rev. B 111, 184320 (2025)

electron-phonon-coupling phonons density-functional-theory polarons first-principles-calculations greens-function-methods anharmonic-lattice-dynamics nonlinear-electron-phonon froehlich

UpdatedSep 22, 2025
Python

huangli712 /ZenDocs

Star0

Documentation for the Zen computation framework

documentation density-functional-theory dynamical-mean-field-theory strongly-correlated-systems first-principles-calculations

UpdatedOct 1, 2025

PeterMunyao /Energy-and-Power-Modeling_Solar-and-AC-distribution

Star0

Desktop app built with Flutter to simulate solar PV array energy assessment using the OSM-MEPS model at fixed tilt-azimuth orientations (check the releases sidebar/tab).

energy scalability coding solar flutter high-resolution mathematical-modelling scientific-method first-principles-calculations solar-photovoltaic-arrays engineering-process energy-modeling computational-resources physics-modeling