Can Density Functional Theory Describe Strongly Correlated Electronic Systems?
Summarized here are the ideas of Kohn-Sham spin density functional theory for the many-electron ground state, the effects of exchange and correlation, and the limits of weak and strong correlation. In particular, the suppression of electron number fluctuations in one-electron regions due to correlation is discussed. While the standard local spin density and generalized gradient approximations (GGA’s) for the exchange-correlation energy can work for certain cases of strong correlation, they fail dramatically for others. It is suggested that the new self-correlation-free meta-GGA’s and self-interaction-free hyper-GGA’s might yield a more reliable description of strong correlation.
KeywordsSpin Density Generalize Gradient Approximation Coulomb Repulsion Pair Density Generalize Gradient Approximation
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