Berlin 2018 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 21: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials IV (joint session O/MM/DS/TT/CPP)

DS 21.1: Hauptvortrag

Mittwoch, 14. März 2018, 10:30–11:00, HL 001

Correlating electrons via adiabatic connection approach: a general formalism, approximations, and applications — •Katarzyna Pernal — Institute of Physics, Lodz University of Technology, Poland

Electronic systems are usually described by assuming a model Hamiltonian, which only partially recovers electron correlation effects. To assure a quantitative description one faces a problem of recovering the missing part of the correlation. Over years different methods have been developed, most of them originating from the perturbation theory.

In my talk I will present another, fairly general, approach based on the adiabatic connection formalism. The idea itself is not novel although it has not been considered as a way of adding electron correlation for multireference models. Until recently it has not been realized that by combining the adiabatic connection (AC) with the extended random phase approximation one obtains a general tool capable of accounting for dynamical electron correlation for a broad class of multireference wavefunctions, applicable even to systems including strongly correlated electrons. It will be shown that the AC-based approximation yields excellent results when applied to multireference models, exceeding in accuracy second-order perturbation-theory-based methods.