Density functionals from density scaling
Daniel J Sharpe1 , Mel Levy2 , David J Tozer1
1Department of Chemistry, Durham University, South Road, Durham, DH1 3LE, UK
2Department of Chemistry, Duke University, Durham, North Carolina 27708 USA; Department of Physics, North Carolina A&T State University, Greensboro, North Carolina 27411 USA; Department of Chemistry and Quantum Theory Group, Tulane University, New Orleans, Lousiana 70118 USA
Levy and Zahariev [Phys. Rev. Lett. 113 113002 (2014)] have proposed a new approach for performing density functional theory calculations, termed direct energy Kohn-Sham (DEKS) theory. In this approach, the electronic energy equals the sum of orbital energies, obtained from Kohn-Sham-like orbital equations involving a shifted Hartree-exchange-correlation potential. However, little is known about how to model this shifted potential.
In this talk, I will demonstrate how density scaling homogeneity considerations can be used to facilitate DEKS calculations on a series of atoms and molecules, providing insight into the modeling of this potential. [1]
[1] D. J. Sharpe, M. Levy, and D. J. Tozer, J. Chem. Theory Comput. Submitted (2017)
The Hylleraas seminars alternate between Oslo and Tromsø in room V205 (Oslo) and ROOM #1.441 (LEVEL 4) Teorifagbygget, House 1 (Tromsø).
The seminars alternate beetween our two Universities and is broadcasted by video to the other place.