Quantum ESPRESSO is an integrated suite of programs for electronic-structure calculations and materials modelling at the nanoscale. Its core methods are based on density-functional theory, plane-wave basis sets and pseudopotentials, making it widely applicable to crystalline solids, surfaces, metals, insulators and molecular systems.
Rather than being a single monolithic program, Quantum ESPRESSO combines interoperable computational packages and libraries for ground-state calculations, structural optimisation, molecular dynamics, response properties and post-processing. The suite is designed to scale from workstations to large parallel computing systems and supports workflows that move between its specialised components.
This is free and open source software.
Key Features
- Calculates ground-state energies, Kohn-Sham orbitals, atomic forces and stresses within density-functional theory.
- Supports norm-conserving, ultrasoft and projector-augmented-wave pseudopotentials.
- Provides structural optimisation with fixed or variable simulation cells.
- Performs Born-Oppenheimer and Car-Parrinello molecular dynamics.
- Calculates phonons and response properties using density-functional perturbation theory.
- Supports nudged elastic band calculations for reaction pathways and energy barriers.
- Includes post-processing utilities for charge densities, potentials, band structures and related quantities.
- Supports spin polarisation, non-collinear magnetism and spin-orbit interactions.
- Provides DFT+U and a broad selection of exchange-correlation functionals.
- Includes specialised components for spectroscopy, electron-phonon interactions and transport calculations.
- Uses MPI and OpenMP parallelisation and includes support for accelerator-oriented execution.
- Provides modular numerical libraries for FFTs, dense linear algebra, pseudopotentials and iterative eigensolvers.
- Includes PWgui for generating input files for selected core calculations.
Website: gitlab.com/QEF/q-e
Support:
Developer: Quantum ESPRESSO Foundation
License: GNU General Public License v2.0
Quantum ESPRESSO is written in Fortran. Learn Fortran with our recommended free books and free tutorials.
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