Massively parallel simulations of strong electronic correlations: Realistic Coulomb vertex and multiplet effects
1 Institute for Advanced Simulation, Forschungszentrum Jülich, 52425 Jülich, Germany
2 JARA High-Performance Computing, Jülich, Germany
Received: 7 February 2017
Revised: 27 March 2017
Published online: 10 July 2017
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.
© The Author(s) 2017
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