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SYES: Symposium Frontiers of Electronic Structure Theory

SYES 1: Frontiers of Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond

SYES 1.1: Hauptvortrag

Freitag, 24. März 2017, 10:30–11:00, HSZ 02

Going Beyond Conventional Functionals with Scaling Corrections and Pairing Fluctuations — •Weitao Yang — Duke University

Fractional fractional charges and fractional spins provide a clear analysis of the errors of commonly used functionals. We developed a scaling correction scheme by imposing the Perdew-Parr-Levy- Balduz linearity condition. Our novel scheme leads to the significantly improved description of dissociating molecules, transition-state species, and charge-transfer systems. Within many-electron theory, we have formulated the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations, opening new a channel for density functional approximations. This method has many highly desirable properties. It has minimal delocalization error with a nearly linear energy behavior for systems with fractional charges, describes van der Waals interactions similarly and thermodynamic properties significantly better than the conventional RPA, and captures the energy derivative discontinuity in strongly correlated systems. We also adopted pp-RPA to approximate the pairing matrix fluctuation and then determine excitation energies by the differences of two-electron addition/removal energies. This approach captures all types of interesting excitations: single and double excitations are described accurately, Rydberg excitations are in good agreement with experimental data and CT excitations display correct 1/R dependence.