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Leading corrections to local approximations and their relevance to Density Functional Theory

Posted on:2012-09-19Degree:M.SType:Thesis
University:University of California, IrvineCandidate:Cangi, AttilaFull Text:PDF
GTID:2451390011953290Subject:Chemistry
Abstract/Summary:
For the density and kinetic energy density of 1d model finite systems the leading corrections to local approximations as a functional of the potential are derived using semiclassical methods. The corrections are simple, non-local functionals of the potential. Turning points produce quantum oscillations leading to energy corrections, which are completely different from the gradient corrections that occur in bulk systems with slowly-varying densities. Approximations that include quantum corrections are typically much more accurate than their local analogs. The consequences for density functional theory are discussed.
Keywords/Search Tags:Corrections, Density functional theory, Local approximations
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