Regensburg 2013 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 3: Computational Materials Modelling - Fundamentals
MM 3.1: Vortrag
Montag, 11. März 2013, 10:15–10:30, H24
New developments in non-local density functional theory — •Riccardi Sabatini1,2 and Stefano de Gironcoli2 — 1Theory and Simulation of Materials, École Polytechnique Fédérale de Lausanne (CH) — 2Scuola Internazionale Superiore di Studi Avanzati (SISSA), via Bonomea 265, I-34136 Trieste, Italy
Van-der-Waals dispersive interactions are an essential component in the description of soft matter and in many other systems, from metal adsorbates to hydrophobic and hydrophilic interactions. In the last years a great effort has been made within the framework of density-functional theory to overcome the limitations of local or semi-local functionals, and a new class of non-local functionals is now able to take into account dispersive interacitons. We present some of our recent contributions to this field, and some selected applications. In particular, i) we developed and implemented in the Quantum-ESPRESSO distribution a new functional, inspired by the work of Vydrov and Van Voorhis [PRL 103, 06300], that can work very efficiently in a plane-wave basis and shows excellent performance on the reference set S22 of non-covalent complexes, ii) we extended and implemented in density-functional perturbation theory the formalism to treat non-local functionals of the form suggested by Dion et al. [PRL 92, 246401 (2004)], obtaining a simple and efficient way to calculate the vibrational properties of soft materials from first-principles. Finally, we present results on graphite and simple molecules, where these new tools are benchmarked and compared with experimental results or other theoretical approaches.