article · The Journal of Chemical Physics
GPAW is an open-source Python package designed for electronic structure calculations. It employs the projector-augmented wave method to solve self-consistent density functional theory (DFT) equations, utilising three distinct wave-function representations: real-space grids, plane waves, and numerical atomic orbitals. This multi-basis capability makes GPAW highly versatile and unique among similar computational tools. Its modular structure facilitates the implementation of new features and methodologies, and it integrates well with the Atomic Simulation Environment (ASE) for a flexible user interface. Beyond ground-state DFT, GPAW supports advanced calculations such as many-body GW band structures, optical excitations, variational excited states, real-time propagation of Kohn-Sham equations, magnetic excitations, non-collinear magnetism, non-linear optical tensors, and charged crystal point defects. Recent developments include GPU acceleration.
This software provides a powerful and flexible platform for understanding the fundamental electronic properties of materials. Its open-source nature and broad capabilities make advanced computational materials science more accessible to researchers, aiding in the discovery and design of new materials and technologies.
This open-source software package is an advanced research tool for electronic structure calculations. It could be used by academic and industrial researchers in materials science, chemistry, and physics to simulate and predict material properties. The abstract indicates it is a developed and actively maintained tool, suggesting it is an applied research utility, ready for use by scientific and engineering professionals.
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We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe-Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn-Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.
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DOI: 10.1063/5.0182685
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