first-principles-calculations

There are 1 repository under first-principles-calculations topic.

DeepH-pack
mzjb / DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
ab-initio-simulations deeph density-functional-theory dft equivariant-network first-principles-calculations hamiltonian julia physics pytorch
Language:Python 185
pranabdas / espresso
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
quantum-espresso density-functional-theory dft first-principles-calculations tutorial materials-modelling wannier high-performance-computing hpc
Language:Jupyter Notebook 93
jichunlian / disorder
A code for generating irreducible site-occupancy configurations
disordered-doping materials-science condensed-matter-physics first-principles-calculations combinatorics space-group-operations crystal-structure substitution vacancy supercell vasp multicomponent-alloys
Language:Fortran 40
QE-SSP
nguyen-group / QE-SSP
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 first-principles-calculations quantum-espresso solid-state-physics wannier90 quantum-espresso-tutorial
Language:Roff 34
mzjb / xDeepH
Extended DeepH (xDeepH) method for magnetic materials.
deeph hamiltonian dft pytorch equivariant-network density-functional-theory first-principles-calculations physics ab-initio-simulations
Language:Python 28
tkotani / ecalj
The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).
first-principles-calculations pmt qsgw electronic-structure
Language:Fortran 26
gmp007 / smatool
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
ab-initio-simulations first-principles-calculations first-principles-molecular-dynamics strength-of-materials tensile-test-data-analysis energy-storage-capacity indentation-strength
Language:Python 11
QERaman
nguyen-group / QERaman
A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO
first-principles-calculations quantum-espresso raman-spectroscopy resonance-raman-spectra
Language:Fortran 11
zmjt-cn / C-S-Stress-Field
A compressive-shear biaxial stress field model for analyzing the anisotropic mechanical behavior of crystal (Developed based on Python).
first-principles-calculations anisotropic-mechanical-behavior compressive-shear-biaxial-stress-field generalized-stacking-fault-energy python vasp-calculations vienna-ab-initio-simulation-package vasp vaspkit
Language:Python 3
smfarzaneh / topological-insulator-spin-hall
Ab initio calculation of the spin Hall conductivity in topological insulators using Quantum ESPRESSO and Wannier90 codes.
ab-initio first-principles-calculations topological-insulator spin-hall-effect quantum-espresso wannier90
Language:Shell 2
MineralsCloud / PyQHA.jl
A Julia-Python interface of https://github.com/MineralsCloud/qha
julia-package python ffi ffi-wrapper quasi-harmonic-approximation solid-state-physics materials-science first-principles-calculations
Language:Julia 1
Pantha-Sarker / Nanogenerator
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 first-principles-calculations transition-metal-dichalcogenides nanogenerators 2d-bilayers quantum-espresso
Language:Shell 1
vasilsaroka / QEskillbox
Automate Quantum Espresso routines
condensed-matter-physics density-functional-theory differential-evolution-optimization first-principles-calculations minimization-algorithm quantum-chemistry quantum-espresso python
Language:Python 1
jtsun / PROPhet
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
dft first-principles-calculations machinelearning
Language:C++
smfarzaneh / group14-monolayer-abinitio
Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO
ab-initio first-principles-calculations silicene quantum-espresso spin-orbit-coupling graphene germanene stanene
Language:Shell