Atomic Simulation Interface (ASI): application programming interface for electronic structure codes

Stishenko, Pavel V., Keal, Thomas W., Woodley, Scott M., Blum, Volker, Hourahine, Benjamin, Maurer, Reinhard J. and Logsdail, Andrew J. ORCID: https://orcid.org/0000-0002-2277-415X 2023. Atomic Simulation Interface (ASI): application programming interface for electronic structure codes. The Journal of Open Source Software 8 (85) , 5186. 10.21105/joss.05186

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Abstract

The Atomic Simulation Interface (ASI) is a native C-style API for density functional theory (DFT) codes. ASI provides an efficient way to import and export large arrays that describe electronic structure (e.g. Hamiltonian, overlap, and density matrices) from DFT codes that are typically monolithic. The ASI API is designed to be implemented and used with minimal performance penalty, avoiding, where possible, unnecessary data copying. It provides direct access to the internal data structures of a code, and reuses existing data distribution over MPI nodes. The ASI API also defines a set of functions that support classical, AIMD (ab initio molecular dynamics), and hybrid QM/MM simulations: exporting potential energy, forces, atomic charges, and electrostatic potential at user defined points, as well as importing nuclear coordinates and arbitrary external electrostatic potentials. The ASI API is implemented in the DFTB+ (Hourahine et al., 2020) and FHI-aims (Blum et al., 2009) codes. A Python wrapper for easy access to ASI functions is also freely available (asi4py). We hope that the ASI API will be widely adopted and used for development of universal and interoperable DFT codes without sacrificing efficiency for portability.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Chemistry Cardiff Catalysis Institute (CCI)
Publisher:	Open Journals
ISSN:	2475-9066
Funders:	UKRI and EPSRC
Date of First Compliant Deposit:	19 May 2023
Date of Acceptance:	17 May 2023
Last Modified:	23 May 2023 07:24
URI:	https://orca.cardiff.ac.uk/id/eprint/159742

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