Density functional resonance theory: complex density functions, convergence, orbital energies, and functionals

The Journal of Chemical Physics
Daniel L Whitenack, Adam Wasserman

Abstract

Aspects of density functional resonance theory (DFRT) [D. L. Whitenack and A. Wasserman, Phys. Rev. Lett. 107, 163002 (2011)], a recently developed complex-scaled version of ground-state density functional theory (DFT), are studied in detail. The asymptotic behavior of the complex density function is related to the complex resonance energy and system's threshold energy, and the function's local oscillatory behavior is connected with preferential directions of electron decay. Practical considerations for implementation of the theory are addressed including sensitivity to the complex-scaling parameter, θ. In Kohn-Sham DFRT, it is shown that almost all θ-dependence in the calculated energies and lifetimes can be extinguished via use of a proper basis set or fine grid. The highest occupied Kohn-Sham orbital energy and lifetime are related to physical affinity and width, and the threshold energy of the Kohn-Sham system is shown to be equal to the threshold energy of the interacting system shifted by a well-defined functional. Finally, various complex-scaling conditions are derived which relate the functionals of ground-state DFT to those of DFRT via proper scaling factors and a non-Hermitian coupling-constant system.

References

Jun 6, 2003·Physical Review Letters·X PanL Sanche
Aug 11, 2005·Physical Review Letters·X Pan, L Sanche
Oct 4, 2006·The Journal of Chemical Physics·Matthias Ernzerhof
Mar 16, 2007·Physical Review Letters·Adam Wasserman, Nimrod Moiseyev
Jul 18, 2008·The Journal of Physical Chemistry. a·Jack Simons
Mar 21, 2009·The Journal of Physical Chemistry. a·Nimrod Moiseyev
Sep 18, 2009·Nature·Léon Sanche
Nov 26, 2010·Annual Review of Physical Chemistry·Jack Simons
Nov 24, 2011·Physical Review Letters·Daniel L Whitenack, Adam Wasserman
Dec 21, 2011·Physical Review Letters·B Jordon-ThadenD Zajfman
Mar 10, 2012·The Journal of Chemical Physics·Yongxi Zhou, Matthias Ernzerhof

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Citations

Jun 8, 2013·The Journal of Chemical Physics·Biswajit BandyopadhyayDaniel J Goebbert
Apr 3, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Michal JaščurKarol Szalowski

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Methods Mentioned

BETA
electron scattering
two-electron resonance

Software Mentioned

DFRT
NanoHUB
DFT

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