DFT still valid. Exchange energy treated seperatly for both spins Correlation energy Commonly written as functionals of rs µ r # 1 (3 and z n / # n n 0 von Barth and Hedin: correlation potential and energy from RPA Vosko, Wilk, and Nusair: included interpolations from quantom Monto Carlo results for z 0 and z 1. HIRSCHL, DFT IN DEPTH Page 11. Density Functional Theory!. Hohenberg-Kohn-Sham approach turns an intractable N-body problem into N coupled one-body problems. This is tractable!. QM exchange-correlation effects in. This is the great unknown in DFT – we must approximate. Commonly used approximations: LDA, GGA, BLYP, B3LYP.
Download PDFAbstract: The accurate description of open-shell molecules, in particular of transitionmetal complexes and clusters, is still an important challenge for quantumchemistry. While density-functional theory (DFT) is widely applied in thisarea, the sometimes severe limitations of its currently available approximaterealizations often preclude its application as a predictive theory. Here, wereview the foundations of DFT applied to open-shell systems, both within thenonrelativistic and the relativistic framework. In particular, we provide anin-depth discussion of the exact theory, with a focus on the role of the spindensity and possibilities for targeting specific spin states. It turns out thatdifferent options exist for setting up Kohn-Sham DFT schemes for open-shellsystems, which imply different definitions of the exchange-correlation energyfunctional and lead to different exact conditions on this functional. Finally,we suggest some possible directions for future developments.
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From: Christoph R. Jacob [view email][v1] Mon, 11 Jun 2012 14:44:53 UTC (1,008 KB)
[v2]Thu, 25 Oct 2012 09:26:48 UTC (1,090 KB)
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Exchange Correlation Functional In Dft
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