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

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

2008-03-24

arxiv.org/abs/0803.3460v1

Phys. Rev. B 77 245110 (2008)

Physics

Condensed Matter

Other Condensed Matter

five figures

Scientific paper

10.1103/PhysRevB.77.245110

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

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