Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 15, Pages 4385-4390Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b01926
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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.
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