quantum-espresso
Here are 95 public repositories matching this topic...
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
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Nov 19, 2024 - Jupyter Notebook
Interfaces for atomistic simulation codes and workflows
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Nov 19, 2024 - Jupyter Notebook
Python Interface for Quantum Espresso and EPW codes.
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Nov 19, 2024 - Python
Visualization and editing of periodic molecular structure files.
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Nov 17, 2024 - C++
This package could handle the interaction with Quantum ESPRESSO software
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Nov 17, 2024 - Julia
High-Performance configuration patterns and recipes.
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Nov 14, 2024 - Shell
Python modules for electron–phonon models
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Nov 12, 2024 - Python
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
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Nov 8, 2024 - Fortran
QE-GIPAW for Quantum-Espresso (official repository)
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Nov 7, 2024 - Fortran
Implementation of Koopmans functionals with full orbital optimization in Quantum ESPRESSO v4.1
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Nov 15, 2024 - Fortran
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.
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Oct 25, 2024 - Roff
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
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Oct 23, 2024 - Fortran
Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.
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Oct 21, 2024 - Fortran
Implementation of Koopmans-compliant functionals in Quantum ESPRESSO
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Oct 15, 2024 - Python
AiiDA plugin for Bader charge analysis
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Oct 10, 2024 - Python
A open-source program for computing the first-order resonance Raman spectroscopy based on Quantum ESPRESSO
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Oct 10, 2024 - Fortran
All in one place to find various pseudopotentials.
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Sep 28, 2024 - TypeScript
Dash docset generator for Quantum ESPRESSO.
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Sep 27, 2024 - Python
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