Semilocal Pauli–Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids

• DOI: 10.1021/acs.jpclett.8b01926
• Publication Date: 2018-07-19T04:11:24Z
• Authors: Lucian A. Constantin; Eduardo Fabiano; Fabio Della Sala
• Keywords: Condensed Matter - Materials Science; 0103 physical sciences; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; 01 natural sciences; density functional theory

Kinetic energy (KE) approximations are key elements in orbital-free density functional theory. To date, the use of non-local functionals, possibly employing system dependent parameters, has been considered mandatory in order to obtain satisfactory accuracy for different solid-state systems, whereas semilocal approximations are generally regarded as unfit to this aim. Here, we show that instead properly constructed semilocal approximations, the Pauli-Gaussian (PG) KE functionals, especially at the Laplacian-level of theory, can indeed achieve similar accuracy as non-local functionals and can be accurate for both metals and semiconductors, without the need of system-dependent parameters.<br/>19 pages, 3 figures<br/>