Nonlocal kinetic energy functionals by functional integration

The Journal of Chemical Physics
Wenhui MiMichele Pavanello

Abstract

Since the seminal studies of Thomas and Fermi, researchers in the Density-Functional Theory (DFT) community are searching for accurate electron density functionals. Arguably, the toughest functional to approximate is the noninteracting kinetic energy, Ts[ρ], the subject of this work. The typical paradigm is to first approximate the energy functional and then take its functional derivative, δTs[ρ]δρ(r), yielding a potential that can be used in orbital-free DFT or subsystem DFT simulations. Here, this paradigm is challenged by constructing the potential from the second-functional derivative via functional integration. A new nonlocal functional for Ts[ρ] is prescribed [which we dub Mi-Genova-Pavanello (MGP)] having a density independent kernel. MGP is constructed to satisfy three exact conditions: (1) a nonzero "Kinetic electron" arising from a nonzero exchange hole; (2) the second functional derivative must reduce to the inverse Lindhard function in the limit of homogenous densities; (3) the potential is derived from functional integration of the second functional derivative. Pilot calculations show that MGP is capable of reproducing accurate equilibrium volumes, bulk moduli, total energy, and electron densities for metallic (bod...Continue Reading

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Citations

Feb 16, 2021·The Journal of Physical Chemistry. a·William C WittChris J Pickard
Mar 1, 2021·The Journal of Chemical Physics·Héctor I FranciscoJosé L Gázquez
Apr 23, 2021·The Journal of Physical Chemistry Letters·Xuecheng ShaoMichele Pavanello
May 14, 2021·Journal of Chemical Theory and Computation·Xuecheng ShaoMichele Pavanello
Apr 10, 2019·Journal of Chemical Theory and Computation·Lucian A ConstantinFabio Della Sala
Jul 19, 2018·The Journal of Physical Chemistry Letters·Lucian A ConstantinFabio Della Sala
Dec 11, 2019·The Journal of Physical Chemistry Letters·Wenhui Mi, Michele Pavanello

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