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Local Effective Potential Theory: Nonuniqueness Of Potential And Wave Function, Viraht Sahni, Marlina Slamet, Xiao-Yin Pan

Physics Faculty Publications

In local effective potential energy theories such as the Hohenberg-Kohn-Sham density functional theory (HKS-DFT) and quantal density functional theory (Q-DFT) electronic systems in their ground or excited states are mapped to model systems of noninteracting fermions with equivalent density. From these models, the equivalent total energy and ionization potential are also obtained. This paper concerns the nonuniqueness of the local effective potential energy function of the model system in the mapping from a nondegenerate ground state, the nonuniqueness of the local effective potential energy function in the mapping from a nondegenerate excited state, and in the mapping to a model …