Dresden 2017 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 52: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - V (joint session DS, HL, MA, MM, O, TT, organized by O)

TT 52.8: Vortrag

Mittwoch, 22. März 2017, 16:45–17:00, GER 38

Towards ultra long-range ab-initio calculations — •Tristan Müller¹, Sangeeta Sharma^1,2, Eberhard K.U. Gross¹, and John K. Dewhurst¹ — ¹Max-Planck-Institute of Microstructure Physics, Weinberg 2, D-06120 Halle, Germany — ²Department of physics, Indian Institute for Technology-Roorkee, 247997 Uttarkhand, India

We propose a generalization of the Bloch state which involves an additional sum over a finer grid in reciprocal space around each k-point. This allows for ab-initio calculations of ultra long-range modulations in the density which may involve millions of unit cells but with an efficiency rivaling that of a single unit cell. This is due to a new algorithm developed specifically for solving the particular eigenvalue problem that this ansatz requires. Thus physical effects on the micron length scale, which nevertheless depend on details of the electronic structure on nanometer length scales, can be computed exactly within density functional theory.