Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 34: Poster session II

MM 34.5: Poster

Dienstag, 21. März 2017, 18:30–20:30, P4

Finite size corrections for periodic coupled cluster theory — Ke Liao¹ and •Andreas Grüneis^{1, 2} — ¹Max Planck Institute for Solid State Research, Heisenbergstrasse 1, 70569 Stuttgart, Germany — ²Department Chemie, Technische Universität München (TUM) Lichtenbergstrasse 4, D-85747 Garching, Germany

We present a method to correct for finite size errors in periodic coupled cluster theory calculations of solids. The newly developed method shares similarities with electronic structure factor interpolation methods used in quantum Monte Carlo calculations [1]. However, in the case of coupled cluster theory no explicit calculation of density matrices is needed [2]. We discuss the asymptotic behaviour of the correlation energy with respect to the total number of k-points used to sample the first Brillouin zone. Furthermore we present results showing that chemical accuracy in the convergence of coupled cluster correlation energies per atom can be achieved using two atomic unit cells and 3 x 3 x 3 k-point meshes only.

[1] M. Holzmann, R. C. Clay, M. A. Morales, N. M. Tubmann, D. M. Ceperley, and C. Pierleoni, Phys. Rev. B 94, 035126 (2016).

[2] K. Liao, and A. Grüneis, J. Chem. Phys. 145, 141102 (2016).