Exchange and correlation in density functional theory and quantum chemistry
Michael J. G Peach, David J. Tozer, Nicholas C. Handy, Int. J. Quantum Chem., 111, 563–569, 2011.
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In my final collaboration with the renowned British theoretical chemist, Prof. Nicholas Handy, we investigated the nature of exchange and correlation, and how the definitions in DFT and QC are related. We developed definitions for left–right and dynamic correlation. No existing functionals are able to satisfy the constraints we determined through an examination of Heitler–London valence bond wavefunctions (which can be related to multi-configuration SCF wavefunctions).
Further information, including details of subsequent work in this area, can be found on the research page. For the abstract, and access to the full text, see below.
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