Session L35: Focus Session: DFT IV: Ground-State DFT: New Directions

2:30 PM–5:30 PM, Tuesday, February 28, 2012
Room: 107B

Sponsoring Unit: DCP
Chair: Sam Trickey, University of Florida

Abstract ID: BAPS.2012.MAR.L35.1

Abstract: L35.00001 : Progress in fractional perspectives of density functional theory

2:30 PM–3:06 PM

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  Weitao Yang
    (Duke University)

Density functional theory of electronic structure is widely and successfully applied in simulations throughout engineering and sciences. However, there are major failures for many predicted properties. These errors can be characterized and understood through the perspective of fractional charges and fractional spins introduced recently. The fractional perspectives offer a possible pathway forward. I will report progress in excited states, spin state splitting, open-shell singlet states, fukui functions and band gaps.

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