@article{6e49b0bd363647f59b5193c6a51131bc,
title = "Libkedf: An accelerated library of kinetic energy density functionals",
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.",
keywords = "GPU.orbital-free density functional theory, Kinetic energy density functional.library",
author = "Dieterich, {Johannes M.} and Witt, {William C.} and Carter, {Emily A.}",
note = "Funding Information: Office of Naval Research (to E. A. C.); Contract grant number: AWD1004388; Contract grant sponsor: National Science Foundation (to W. C. W.); Contract grant number: NSF 1656466. The authors thank the Computational Science and Engineering Support (CSES) at Princeton University for maintaining the Terascale infrastructure for Groundbreaking Research in Science and Engineering (TIGRESS) infrastructure used for part of the computations. The authors thank Ms. Nari Baughman for her careful editing of this manuscript and Dr. Xing Zhang for critical review. JMD wishes to extend his gratitude to Gregory Stoner, Nydia Nunez, and Dipak Bhattacharyya from AMD for providing the AMD R9 Nano and AMD FirePro S9150 used in this work. JMD wishes to thank the other members of the FreeBSD graphics and accelerators group (in particular Matthew Macy, Jean-Sebastien Pedron, Ed Maste, and Koop Mast) for their voluntary commitment to enable modern GPUs and HPC on FreeBSD. WCW acknowledges: this material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under Grant No. 1656466. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. Publisher Copyright: {\textcopyright} 2017 Wiley Periodicals, Inc.",
year = "2017",
doi = "10.1002/jcc.24806",
language = "English (US)",
volume = "38",
pages = "1552--1559",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley and Sons Inc.",
number = "17",
}