Command Line Tool for quantum chemistry simulation package
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Updated
Oct 5, 2018 - Python
Command Line Tool for quantum chemistry simulation package
Analysis of superconductive materials
Quantum espresso dependancy files for parallel computation.
Homework files & data for Computational Materials Sciences (MSE 5720).
A plugin of Express.jl for handling the ab initio software Quantum ESPRESSO
Ab initio calculation of the fully-relativistic electronic band structure of the group 14 monolayers using Quantum ESPRESSO
Implementation of Koopmans functionals with full orbital optimization in Quantum ESPRESSO v4.1
A collection of all my personal Quantum Espresso projects
Repository for codes using MachineLearning-DFT using MALA for Master in Nanoscience Materials Simulation Subject
This is where I upload basic DFT calculations I perform using Quantum Espresso and exciting. Nothing fancy.
A set of four quantum espresso simulation configurations to solve for various material/chemical properties.
All in one place to find various pseudopotentials.
Developer version of QE including SCAN functional support
The command-line interface of Express.jl
Pre- and post-processing tools for Quantum Espresso
Autobuild script for QE-Docset.
AiiDA plugin for Bader charge analysis
A Julia package that provides operations of a database with pseudopotential datasets
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.
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