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SYEC: Symposium Exact-exchange and hybrid functionals meet quasiparticle energy calculations

SYEC 4: Exact-exchange and hybrid functionals meet quasiparticle energy calculations IV

SYEC 4.7: Vortrag

Freitag, 29. Februar 2008, 11:45–12:00, A 151

Generalized density functional theory for effective potentials — •Fernando Reboredo and Paul Kent — Oak Ridge National Laboratory, Oak Ridge TN USA

We demonstrate the existence of different density functionals that retain selected properties of the many-body ground state in the non-interacting density functional solution. We focus on diffusion Monte Carlo applications that require trial wave functions with Fermion optimal nodes. The theory can be extended and used to understand current practices in several electronic structure methods [GW-BSE,CI,EPM] within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials but also cautions on the limits of their applicability. The theoretical concepts are tested against a near-analytic model that can be solved to numerical precision.