AI Article Synopsis
- Kinetic energy density functionals (KEDFs) estimate the kinetic energy of electron systems using their electron density, useful in methods that don't rely on electron orbitals.
- The introduction of libKEDF offers a streamlined library for implementing progressive nonlocal KEDFs, which enhances computational efficiency.
- With libKEDF, researchers can easily explore complex chemical and materials science problems using fewer computing resources, particularly through orbit-free density functional theory (OFDFT) methods.
Article 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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| http://dx.doi.org/10.1002/jcc.24806 | DOI Listing |
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