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O: Fachverband Oberflächenphysik

O 37: Electronic-Structure Theory: General II

O 37.3: Vortrag

Dienstag, 13. März 2018, 14:45–15:00, MA 141

Ultra long-range ab-initio calculations — •Tristan Müller¹, Sangeeta Sharma^1,2, Eberhard K.U. Groß¹, and John K. Dewhurst¹ — ¹Max-Planck-Institut für Mikrostrukturphysik, Weinberg 2, D-06120 Halle, Germay — ²Department of Physics, Indian Institute of Technology-Roorkee, 247667 Uttarakhand, 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. Thus physical effects on the micron length scale, which nevertheless depend on details of the electronic structure can be computed exactly within density functional theory. As an example, we apply our method to solids subjected to spatially extended external electromagnetic fields.