Hohenberg-Kohn theorem for the lowest-energy resonance of unbound systems.
作者信息
Wasserman Adam, Moiseyev Nimrod
机构信息
Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford St., Cambridge Massachusetts 02138, USA.
出版信息
Phys Rev Lett. 2007 Mar 2;98(9):093003. doi: 10.1103/PhysRevLett.98.093003. Epub 2007 Feb 28.
Abstract
We show that under well-defined conditions the Hohenberg-Kohn theorem (HKT) that provides the foundation of ground-state density functional theory (DFT) can be extended to the lowest-energy resonance of unbound electronic systems. The extended version of the HKT provides an adequate framework to carry out DFT calculations of negative electron affinities.
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