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. © 2017 Wiley Periodicals, Inc.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Apr 20, 2017
- Source ID
- 10.1002/jcc.24806
Entities
People
- Emily A. Carter
- Johannes M. Dieterich
- William C. Witt
Organizations
- National Science Foundation
- Office of Naval Research
- Princeton University