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.
Semilocal Pauli-Gaussian Kinetic Functionals for Orbital-Free Density Functional Theory Calculations of Solids
Fabiano Eduardo;Della Sala Fabio
2018
Abstract
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.