Regensburg 2016 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 67: Frontiers of Electronic Structure Theory: Focus on Topology and Transport

HL 67.2: Poster

Mittwoch, 9. März 2016, 18:15–20:30, Poster A

Towards a practical implementation of second-order Møller-Plesset perturbation theory for solids — •Xiangyue Liu, Arvid Conrad Ihrig, Sergey Levchenko, Igor Ying Zhang, and Matthias Scheffler — Fritz-Haber-Institut der MPG, Berlin, DE

The second-order Møller-Plesset perturbation theory (MP2) method is gaining attention in materials science, because it is free from the one-electron self-interaction error. Such error, as a lasting problem in density-functional theory, can lead to a wrong prediction of electronic band gaps, charge transfers, and reaction barriers, all of which are ubiquitous electronic properties or behaviors in condensed-matter systems. However, the unfavourable computational complexity, especially the cubic scaling with respect to the k-point number in reciprocal space, limits the applicability of MP2 for solids. In this project we present a practical MP2 implementation for solids in the all-electron full-potential framework. In our implementation, the MP2 correlation energy is evaluated in the atomic-orbital (AO) representation (AO-MP2), which allows for a lower computational scaling in both real and reciprocal spaces[1]. The localized resolution of identity (RI-LVL) technique[2] is adopted to address the memory bottleneck of the AO-MP2 method, making it feasible to handle systems with several hundred atoms per supercell while avoiding the reliance on the disk storage. We demonstrate the accuracy as well as the efficiency of our new MP2 implementation for a diverse set of materials. [1] Levchenko, S. V. et al., Comput. Phys. Comm. 192, 60, (2015); [2] Ihrig, A.C. et al., New J. Phys. 17 093020, (2015).