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Kinetic energy (KE) approximations are key elements in orbital-free density functional theory. To date, the use of nonlocal 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 nonlocal functionals and can be accurate for both metals and semiconductors, without the need for system-dependent parameters.
American Chemical Society
Publication date: 
18 Jul 2018

Lucian A Constantin, Eduardo Fabiano, Fabio Della Sala

Biblio References: 
Volume: 9 Issue: 15 Pages: 4385-4390
The journal of physical chemistry letters