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arXiv · 1802.02889

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

L. A. Constantin·E. Fabiano·F. Della Sala
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Abstract

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.

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L. A. Constantin, E. Fabiano, F. Della Sala. 2018-02-05. Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids. https://doi.org/10.1021/acs.jpclett.8b01926

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