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The European Physical Journal Special Topics

, Volume 226, Issue 11, pp 2525–2547 | Cite as

Massively parallel simulations of strong electronic correlations: Realistic Coulomb vertex and multiplet effects

  • M. Baumgärtel
  • K. Ghanem
  • A. Kiani
  • E. Koch
  • E. Pavarini
  • H. Sims
  • G. Zhang
Open Access
Review
Part of the following topical collections:
  1. Dynamical Mean-Field Approach with Predictive Power for Strongly Correlated Materials

Abstract

We discuss the efficient implementation of general impurity solvers for dynamical mean-field theory. We show that both Lanczos and quantum Monte Carlo in different flavors (Hirsch-Fye, continuous-time hybridization- and interaction-expansion) exhibit excellent scaling on massively parallel supercomputers. We apply these algorithms to simulate realistic model Hamiltonians including the full Coulomb vertex, crystal-field splitting, and spin-orbit interaction. We discuss how to remove the sign problem in the presence of non-diagonal crystal-field and hybridization matrices. We show how to extract the physically observable quantities from imaginary time data, in particular correlation functions and susceptibilities. Finally, we present benchmarks and applications for representative correlated systems.

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Copyright information

© The Author(s) 2017

Open Access This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Authors and Affiliations

  1. 1.Institute for Advanced Simulation, Forschungszentrum JülichJülichGermany
  2. 2.JARA High-Performance ComputingJülichGermany

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