first-principles-calculations

There are 15 repositories under first-principles-calculations topic.

  • DeepH-pack

    mzjb/DeepH-pack

    Deep neural networks for density functional theory Hamiltonian.

    Language:Python22775148

  • pranabdas/espresso

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

    Language:Jupyter Notebook1131642

  • jichunlian/disorder

    A code for generating irreducible site-occupancy configurations

    Language:Fortran446215
  • 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.

    Language:Roff402023

  • mzjb/xDeepH

    Extended DeepH (xDeepH) method for magnetic materials.

    Language:Python32313

  • tkotani/ecalj

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

    Language:Fortran269118

  • 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:Python14113
  • QERaman

    nguyen-group/QERaman

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

    Language:Fortran11135

  • smfarzaneh/topological-insulator-spin-hall

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

    Language:Shell3101

  • 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:Python3100

  • MineralsCloud/PyQHA.jl

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

    Language:Julia122

  • 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:Shell1101

  • vasilsaroka/QEskillbox

    Automate Quantum Espresso routines

    Language:Python1100

  • jtsun/PROPhet

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

    Language:C++10

  • smfarzaneh/group14-monolayer-abinitio

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

    Language:Shell10