Topic: first-principles-calculations Goto Github
Some thing interesting about first-principles-calculations
Some thing interesting about first-principles-calculations
first-principles-calculations,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
User: gmp007
first-principles-calculations,A code for generating irreducible site-occupancy configurations
User: jichunlian
first-principles-calculations,A Julia-Python interface of https://github.com/MineralsCloud/qha
Organization: mineralscloud
Home Page: https://github.com/MineralsCloud/PyQHA.jl
first-principles-calculations,Deep neural networks for density functional theory Hamiltonian.
User: mzjb
first-principles-calculations,Extended DeepH (xDeepH) method for magnetic materials.
User: mzjb
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.
User: nguyen-group
Home Page: https://doi.org/10.1201/9781003290964
first-principles-calculations,A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO
User: nguyen-group
Home Page: https://doi.org/10.1016/j.cpc.2023.108967
first-principles-calculations,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.
User: pantha-sarker
first-principles-calculations,Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
User: pranabdas
Home Page: https://pranabdas.github.io/espresso/
first-principles-calculations,Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO
User: smfarzaneh
first-principles-calculations,Ab initio calculation of the spin Hall conductivity in topological insulators using Quantum ESPRESSO and Wannier90 codes.
User: smfarzaneh
first-principles-calculations,The quasiparticle self-consistent GW method in the PMT method (LAPW+LMTO+Lo).
User: tkotani
first-principles-calculations,Automate Quantum Espresso routines
User: vasilsaroka
first-principles-calculations,A compressive-shear biaxial stress field model for analyzing the anisotropic mechanical behavior of crystal (Developed based on Python).
User: zmjt-cn
Home Page: https://doi.org/10.1016/j.diamond.2023.110353
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