Topic: "first-principles-calculations"
mzjb/DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
Language: Python - Size: 622 KB - Last synced at: about 1 month ago - Pushed at: 8 months ago - Stars: 277 - Forks: 54
pranabdas/espresso
Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.
Language: Jupyter Notebook - Size: 54.8 MB - Last synced at: 12 days ago - Pushed at: 19 days ago - Stars: 133 - Forks: 48
jichunlian/disorder
A code for generating irreducible site-occupancy configurations
Language: Fortran - Size: 3.19 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 36 - Forks: 13
tkotani/ecalj
The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).
Language: Fortran - Size: 368 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 30 - Forks: 18
mzjb/xDeepH
Extended DeepH (xDeepH) method for magnetic materials.
Language: Python - Size: 116 KB - Last synced at: 12 months ago - Pushed at: almost 2 years ago - Stars: 28 - Forks: 3
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.
Language: Roff - Size: 34.7 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 20 - Forks: 13
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
Language: Python - Size: 9.98 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 17 - Forks: 3
nguyen-group/QERaman
A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO
Language: Fortran - Size: 1.49 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 13 - Forks: 5
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).
Language: Python - Size: 122 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 3 - Forks: 0
huangli712/ZenGui
A general-purpose graphic user interface for ab initio dynamical mean-field theory codes
Language: Julia - Size: 28.9 MB - Last synced at: 30 days ago - Pushed at: 30 days ago - Stars: 1 - Forks: 0
MineralsCloud/PyQHA.jl
A Julia-Python interface of https://github.com/MineralsCloud/qha
Language: Julia - Size: 234 KB - Last synced at: 13 days ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0
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.
Language: Shell - Size: 6.55 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 1
huangli712/ZenTests
Tests for the Zen computation framework
Language: Shell - Size: 26.4 KB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 0 - Forks: 0
huangli712/ZenDocs
Documentation for the Zen computation framework
Size: 385 KB - Last synced at: 28 days ago - Pushed at: 28 days ago - Stars: 0 - Forks: 0
vasilsaroka/QEskillbox
Automate Quantum Espresso routines
Language: Python - Size: 92.8 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
smfarzaneh/group14-monolayer-abinitio
Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO
Language: Shell - Size: 8.66 MB - Last synced at: almost 2 years ago - Pushed at: almost 5 years ago - Stars: 0 - Forks: 0
smfarzaneh/topological-insulator-spin-hall
Ab initio calculation of the spin Hall conductivity in topological insulators using Quantum ESPRESSO and Wannier90 codes.
Language: Shell - Size: 9.5 MB - Last synced at: almost 2 years ago - Pushed at: almost 5 years ago - Stars: 0 - Forks: 0
jtsun/PROPhet Fork of biklooost/PROPhet
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
Language: C++ - Size: 4.75 MB - Last synced at: over 2 years ago - Pushed at: about 7 years ago - Stars: 0 - Forks: 0
