GPAW is a Python package for performing density-functional theory calculations using the projector-augmented wave method. It is designed for electronic-structure research involving molecules, surfaces, solids and nanoscale materials.
The software integrates with the Atomic Simulation Environment (ASE), which provides tools for defining atomic structures, carrying out simulations and analysing results. GPAW supplies the electronic-structure calculator, while ASE can manage common simulation tasks and workflows.
GPAW offers several representations of electronic wavefunctions, allowing researchers to select an approach suited to their systems and computational requirements. These include real-space grids, plane-wave basis sets and localised atomic orbitals.
In addition to ground-state calculations, GPAW provides methods for investigating excited states, optical properties and electron interactions. Its Python interface makes it suitable for developing automated simulation workflows and integrating calculations with scientific analysis tools.
This is free and open source software.
Key Features
- Performs density-functional theory calculations using the projector-augmented wave method.
- Supports real-space finite-difference, plane-wave and localised atomic-orbital representations.
- Calculates total energies, atomic forces and electronic structures.
- Provides stress calculations for suitable periodic systems.
- Supports spin-polarised calculations and non-collinear magnetism.
- Offers local, semilocal, meta-GGA and hybrid exchange-correlation functionals.
- Includes time-dependent density-functional theory for optical response calculations.
- Supports dielectric-function and Casida-equation calculations.
- Provides GW methods for quasiparticle energies.
- Includes Bethe-Salpeter equation methods for studying excitonic effects.
- Supports density-of-states analysis, band structures and electronic response calculations.
- Provides restart facilities for continuing and analysing calculations.
- Supports parallel execution through MPI and distributed numerical libraries.
- Offers experimental GPU acceleration for selected calculations.
- Cross-platform support – runs on Linux and macOS.
Website: gitlab.com/gpaw/gpaw
Support:
Developer: GPAW developers
License: GNU General Public License v3.0
GPAW is written in Python. Learn Python with our recommended free books and free tutorials.
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