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Articles 31 - 32 of 32
Full-Text Articles in Condensed Matter Physics
Demonstration Of The Gunnarsson-Lundqvist Theorem And The Multiplicity Of Potentials For Excited States, Yu-Qi Li, Xiao-Yin Pan, Biao Li, Viraht Sahni
Demonstration Of The Gunnarsson-Lundqvist Theorem And The Multiplicity Of Potentials For Excited States, Yu-Qi Li, Xiao-Yin Pan, Biao Li, Viraht Sahni
Publications and Research
The Gunnarsson-Lundqvist (GL) theorem of density functional theory states that there is a one-to-one relationship between the density of the lowest nondegenerate excited state of a given symmetry and the external potential. As a consequence, knowledge of this excited state density determines the external potential uniquely. [The GL theorem is the equivalent for such excited states of theHohenberg-Kohn (HK) theorem for nondegenerate ground states.] For other excited states, there is no equivalent of the GL or HK theorem. For these states, there thus exist multiple potentials that generate the excited-state density. We show, by example, the satisfaction that the GL …
Wave-Function Functionals For The Density, Marlina Slamet, Xiao-Yin Pan, Viraht Sahni
Wave-Function Functionals For The Density, Marlina Slamet, Xiao-Yin Pan, Viraht Sahni
Publications and Research
We extend the idea of the constrained-search variational method for the construction of wave-function functionals psi[chi] of functions chi. The search is constrained to those functions chi such that psi[chi] reproduces the density rho(r) while simultaneously leading to an upper bound to the energy. The functionals are thereby normalized and automatically satisfy the electron-nucleus coalescence condition. The functionals psi[chi] are also constructed to satisfy the electron-electron coalescence condition. The method is applied to the ground state of the helium atom to construct functionals psi[chi] that reproduce the density as given by the Kinoshita correlated wave function. The expectation of single-particle …