dc.contributor.author | Capelle, K. | eng |
dc.contributor.author | Ullrich, Carsten A. | eng |
dc.contributor.author | Vignale, Giovanni, 1957- | eng |
dc.date.issued | 2007 | eng |
dc.description | URL:http://link.aps.org/doi/10.1103/PhysRevA.76.012508
DOI:10.1103/PhysRevA.76.012508 | eng |
dc.description.abstract | The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of quantum mechanics, and constitutes the basis for the very successful density-functional approach to inhomogeneous interacting many-particle systems. Here we show that in formulations of density-functional theory (DFT) that employ more than one density variable, applied to systems with a degenerate ground state, there is a subtle loophole in the HK theorem, as all mappings between densities, wave functions, and potentials can break down. Two weaker theorems which we prove here, the joint-degeneracy theorem and the internal-energy theorem, restore the internal, total, and exchange-correlation energy functionals to the extent needed in applications of DFT to atoms, molecules, and solids. The joint-degeneracy theorem constrains the nature of possible degeneracies in general many-body systems. | eng |
dc.description.sponsorship | One of the authors K.C. was supported by FAPESP and CNPq. One of the authors C.A.U. acknowledges support from DOE Grant No. DE-FG02-05ER46213, NSF Grant No.
DMR-0553485, and Research Corporation. One of the authors G.V. acknowledges support from NSF Grant No. DMR-0313681. | eng |
dc.identifier.citation | Phys. Rev. A 76, 012508 (2007) | eng |
dc.identifier.issn | 0556-2813 | eng |
dc.identifier.uri | http://hdl.handle.net/10355/7601 | eng |
dc.language | English | eng |
dc.publisher | American Physical Society | eng |
dc.relation.ispartofcollection | University of Missouri--Columbia. College of Arts and Sciences. Department of Physics and Astronomy. Physics and Astronomy publications | eng |
dc.subject | quantum mechanics | eng |
dc.subject | local density approximation | eng |
dc.subject | gradient and other corrections | eng |
dc.subject.lcsh | Density functionals | eng |
dc.subject.lcsh | Mechanics | eng |
dc.subject.lcsh | Density | eng |
dc.subject.lcsh | Approximation theory | eng |
dc.subject.lcsh | Conjugate gradient methods | eng |
dc.title | Degenerate ground states and nonunique potentials: Breakdown and restoration of density functionals | eng |
dc.type | Article | eng |