Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 22, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4903273
Keywords
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Funding
- DOE [DE-FG02-05ER46203]
- U.S. Department of Energy (DOE) [DE-FG02-05ER46203] Funding Source: U.S. Department of Energy (DOE)
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We investigate fundamental properties of meta-generalized-gradient approximations (meta-GGAs) to the exchange-correlation energy functional, which have an implicit density dependence via the Kohn-Sham kinetic-energy density. To this purpose, we construct the most simple meta-GGA by expressing the local exchange-correlation energy per particle as a function of a fictitious density, which is obtained by inverting the Thomas-Fermi kinetic-energy functional. This simple functional considerably improves the total energy of atoms as compared to the standard local density approximation. The corresponding exchange-correlation potentials are then determined exactly through a solution of the optimized effective potential equation. These potentials support an additional bound state and exhibit a derivative discontinuity at integer particle numbers. We further demonstrate that through the kinetic-energy density any meta-GGA incorporates a derivative discontinuity. However, we also find that for commonly used meta-GGAs the discontinuity is largely underestimated and in some cases even negative. (C) 2014 AIP Publishing LLC.
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