libKEDF: An accelerated library of kinetic energy density functionals
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Updated: Mar 3, 2026

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
Published on: November 12, 2016
Johannes M Dieterich1, William C Witt1, Emily A Carter2
1Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey, 08544-5263.
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.
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