Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy
نویسندگان
چکیده
منابع مشابه
Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals
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The scaling of dynamical correlation energy in molecules obtained by the correlation functionals of density functional theory (DFT) is examined. The approach taken is very similar to the scaled external correlation method of Brown and Truhlar but is based on the observation that DFT correlation functionals, especially the LYP, appear to represent the dynamical portion of the correlation energy ...
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The virial of the exchange potential in density functional theory yields the exchange energy, but the virial of the correlation potential does not yield the correlation energy. Via the adiabatic connection formula, we define a hypercorrelated potential whose virial is exactly the correlation energy. This exchange-correlation energy density is uniquely determined by the exchange-correlation ener...
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We suggest a more nuanced view of the merit and utility of generalized gradient approximations (GGAs) for the noninteracting kinetic energy (KE) than the critique of Xia and Carter (XC) [Phys. Rev. B 91, 045124 (2015)]. Specifically, the multiple valuedness of the Pauli term enhancement factor (denoted G[n] by XC) with respect to the inhomogeneity variable s can be excluded by enforcement of a ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2007
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.75.155109