Dresden 2014 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 44: Focus Session: Frontiers of Electronic Structure Theory - Non-Equilibrium Phenomena at the Nano-Scale III (organized by O)

TT 44.5: Vortrag

Dienstag, 1. April 2014, 12:00–12:15, TRE Ma

Accurate Correlation Energies from Adiabatic Time-Dependent Density Functional Theory with Renormalized Kernels — •Thomas Olsen¹ and Kristian S. Thygesen² — ¹Universidad del Pais Vasco — ²Center for Atomic-scale Materials Design (CAMD), Technical University of Denmark

We demonstrate the accuracy of electronic correlation energies obtained from the adiabatic connection and Time-Dependent Density Functional Theory (TDDFT) using a non-empirical renormalized gradient-corrected exchange-correlation kernel. The method can be viewed as a natural step beyond the Random Phase Approximation (RPA) and captures the short-range correlation effects which are poorly described in RPA. In particular, we show that for molecules and solids the renormalized kernel gives a four and five fold improvement in binding energies respectively when compared to RPA. We also consider examples of barrier heights in chemical reactions, molecular adsorption and graphene interacting with metal surfaces, which are three examples where RPA has provided highly accurate results. In these cases, our novel kernel provides results that are of equal quality or even slightly better than RPA, with a similar computational cost. We finally note that the renormalization procedure can be applied to any known semi-local exchange-correlation functional and thus defines an entire new class of adiabatic non-local functionals for ground state calculations within TDDFT.