From Explicit to Implicit Density Functionals
TL;DR: The concept of orbital and eigenvalue-dependent exchange-dependent correlation xc energy functionals is reviewed in this article, where the second-order contribution to this expansion of the xc-energy functional includes the leading term of the van der Waals interaction.
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Abstract: The concept of orbital- and eigenvalue-dependent exchange- . correlation xc energy functionals is reviewed. We show how such functionals can be derived in a systematic fashion via a perturbation expansion, utilizing the Kohn)Sham system as a noninteracting reference system. We demonstrate that the second-order contribution to this expansion of the xc-energy functional includes the leading term of the van der Waals interaction. The optimized- . potential method OPM , which allows the calculation of the multiplicative xc-potential corresponding to an orbital- and eigenvalue-dependent xc-energy functional via an integral equation, is discussed in detail. We examine an approximate analytical solution of the OPM integral equation, pointing out that, for eigenvalue-dependent functionals, the three paths used in the literature for the derivation of this approximation yield different results. Finally, a number of illustrative results, both for the exchange-only limit and for the combination of the exact exchange with various correlation functionals, are given. Q 1999 John Wiley & Sons, Inc. J Comput Chem 20: 31)50, 1999
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References
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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