Dieterich Johannes M, Witt William C, Carter Emily A
Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey, 08544-5263.
School of Engineering and Applied Science, Princeton University, Princeton, New Jersey, 08544-5263.
J Comput Chem. 2017 Jun 30;38(17):1552-1559. doi: 10.1002/jcc.24806. Epub 2017 Apr 20.
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.
动能密度泛函（KEDFs）直接根据电子密度来近似电子系统的动能。它们用于那些无法直接获取轨道的电子结构方法中，例如，无轨道密度泛函理论（OFDFT）和某些嵌入方案。在本论文中，我们介绍了libKEDF，这是一个加速的现代KEDF实现库，重点关注非局部KEDFs。我们讨论了实现细节，并评估了KEDF实现对于大量原子的性能。我们表明，使用libKEDF，单个计算节点或（GPU）加速器可以通过OFDFT算法轻松地对中尺度化学和材料科学现象进行计算访问。© 2017威利期刊公司。
