Density-density functionals and effective potentials in many-body electronic structure calculations

摘要

We demonstrate the existence of different density-density functionalsdesigned to retain selected properties of the many-body ground state in anon-interacting solution starting from the standard density functional theoryground state. We focus on diffusion quantum Monte Carlo applications thatrequire trial wave functions with optimal Fermion nodes. The theory isextensible and can be used to understand current practices in severalelectronic structure methods within a generalized density functional framework.The theory justifies and stimulates the search of optimal empirical densityfunctionals and effective potentials for accurate calculations of theproperties of real materials, but also cautions on the limits of theirapplicability. The concepts are tested and validated with a near-analyticmodel.