GPAW is a Python package for density-functional theory calculations based on the projector-augmented wave method and the Atomic Simulation Environment.
It’s designed for electronic structure work in materials science and computational chemistry, and supports wave functions described with plane-waves, real-space uniform grids, or atom-centered basis functions.
This is free and open source software.
Key Features
- Provides time-propagation TDDFT, dielectric-function calculations, and Casida-equation workflows for optical response studies.
- Includes GW and Bethe-Salpeter Equation methods for quasiparticle and excitonic calculations.
- Offers a command-line tool for running calculations, inspecting installations, analyzing density of states, working with restart files, and submitting jobs.
- Supports parallel calculations through MPI and can be built with GPU support.
- Comes with extensive installation guides, tutorials, theory notes, and developer documentation.
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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