libKEDF: An accelerated library of kinetic energy density functionals

Johannes M. Dieterich, William C. Witt, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

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.

Original languageEnglish (US)
JournalJournal of Computational Chemistry
DOIs
StateAccepted/In press - 2017

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Computational Mathematics

Keywords

  • GPU
  • Kinetic energy density functional
  • Library
  • Orbital-free density functional theory

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