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DS: Fachverband Dünne Schichten

DS 14: Focus Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale III (jointly with O)

DS 14.7: Vortrag

Dienstag, 1. April 2014, 12:30–12:45, TRE Ma

Long range correlation energy from coupled atomic response functions — •Alberto Ambrosetti and Alexandre Tkatchenko — Fritz Haber Institut der MPG, Faradayweg 4-6 14195 Berlin, Germany

Electron correlation is an elusive and ubiquitous energy contribution that arises from transient collective electron fluctuations. Its reliable (accurate and efficient) modeling is central to the correct description of cohesive, structural, and response properties of molecules and solids. In this regard, the main challenge is to model the long-range correlation energy beyond (semi-)local density-functional approximations. Here we propose a very efficient method to compute the long-range correlation energy for non-metallic molecules and solids within a density functional theory framework, by using coupled atomic response functions (ARF). Extending the recent MBD method [1], we separate the coupling between ARFs into short and long range, allowing for a seamless many-body treatment of weakly and strongly polarizable systems. Thorough benchmarking on large data sets including small molecules (S22, S66x8), large supramolecular complexes (S12L), molecular crystals (X23) and bulk graphite shows consistently good agreement with high level theoretical and experimental reference binding energies (within the order of 6%). The uniform accuracy for molecules and solids represents a strong validation of our method, and further confirms the importance of modeling the truly collective nature of the long-range correlation energy. [1] A. Tkatchenko et al. PRL 108 236402 (2012).