Thumbnail
Access Restriction
Open

Author Pan, Xiao-Yin ♦ Sahni, Viraht
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ MATHEMATICAL METHODS AND COMPUTING ♦ CURRENT DENSITY ♦ DENSITY ♦ ELECTRONS ♦ GAUGE INVARIANCE ♦ GROUND STATES ♦ ORBITAL ANGULAR MOMENTUM ♦ SCALARS ♦ SPIN ♦ VARIATIONAL METHODS ♦ VECTORS ♦ WAVE FUNCTIONS
Abstract The Hohenberg-Kohn (HK) theorems of bijectivity between the external scalar potential and the gauge invariant nondegenerate ground state density, and the consequent Euler variational principle for the density, are proved for arbitrary electrostatic field and the constraint of fixed electron number. The HK theorems are generalized for spinless electrons to the added presence of an external uniform magnetostatic field by introducing the new constraint of fixed canonical orbital angular momentum. Thereby, a bijective relationship between the external scalar and vector potentials, and the gauge invariant nondegenerate ground state density and physical current density, is proved. A corresponding Euler variational principle in terms of these densities is also developed. These theorems are further generalized to electrons with spin by imposing the added constraint of fixed canonical orbital and spin angular momenta. The proofs differ from the original HK proof and explicitly account for the many-to-one relationship between the potentials and the nondegenerate ground state wave function. A Percus-Levy-Lieb constrained-search proof expanding the domain of validity to N-representable functions, and to degenerate states, again for fixed electron number and angular momentum, is also provided.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-11-07
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 17


Open content in new tab

   Open content in new tab