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TT: Fachverband Tiefe Temperaturen

TT 8: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - I (joint session DS, HL, MA, MM, O, TT, organized by O)

TT 8.2: Vortrag

Montag, 20. März 2017, 10:45–11:00, GER 38

Hubbard interactions from density-functional perturbation theory — •Iurii Timrov, Matteo Cococcioni, and Nicola Marzari — Theory and Simulation of Materials (THEOS), and NCCR-MARVEL, École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

DFT+U, together with its V and J extensions, is a simple and powerful tool to model systems containing partially-filled manifolds of localized states [1]. However, the Hubbard parameters are often - and in our view incorrectly - treated semi-empirically. Conceptual and practical methods to determine e.g. the Hubbard U parameter have nevertheless been introduced long ago, based either on the constrained random-phase approximation (cRPA) or on linear-response theory [2]. These approaches make DFT+U a fully first-principles and self-contained method, but are often overlooked due to their cost or complexity. Here, we introduce a computationally inexpensive and straightforward approach to determine the linear-response U, hitherto obtained from the difference between bare and self-consistent inverse electronic susceptibilities evaluated from supercell calculations. By recasting these calculations in the language of density-functional perturbation theory we remove the need of supercells, and allow for a fully automated determination of susceptibilities and Hubbard parameters. Such developments open the way for deployment in high-throughput studies, while providing the community with a simple tool to calculate consistent values of U for any system at hand. [1] V. Anisimov et al., PRB 44, 943 (1991), [2] M. Cococcioni et al., PRB 71, 035105 (2005).