LibKEDF: An accelerated library of kinetic energy density functionals. Issue 17 (20th April 2017)

• Record Type: Journal Article
• Authors: Dieterich, Johannes M.; Witt, William C.; Carter, Emily A.
• Is Part Of: Journal of computational chemistry. Volume 38:Issue 17(2017)
• Page Start: 1552
• Page End: 1559
• Publication Date: 2017-04-20
• Subjects: kinetic energy density functional -- library -- GPU -- orbital‐free density functional theory; Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.24806
• Languages: English
• ISSNs: 0192-8651

Abstract

Abstract : Kinetic energy density functionals (KEDFs) approximate the kinetic energy of a system of electrons directly from its electron density. They are used in electronic structure methods that lack direct access to orbitals, for example, orbital‐free density functional theory (OFDFT) and certain embedding schemes. In this contribution, we introduce libKEDF, an accelerated library of modern KEDF implementations that emphasizes nonlocal KEDFs. We discuss implementation details and assess the performance of the KEDF implementations for large numbers of atoms. We show that using libKEDF, a single computing node or (GPU) accelerator can provide easy computational access to mesoscale chemical and materials science phenomena using OFDFT algorithms. © 2017 Wiley Periodicals, Inc. Abstract : Kinetic energy density functionals (KEDFs) approximate the kinetic energy of a system of electrons directly from its electron density, and they are used in several electronic structure methods. This contribution introduces libKEDF, a modern software library of KEDF implementations. This research shows that using libKEDF, a single computing node or (GPU) accelerator can provide computational access to mesoscale chemical and materials science phenomena using orbital‐free density functional theory algorithms.