Journal Article

FZJ-2017-05077

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Massively parallel simulations of strong electronic correlations: Realistic Coulomb vertex and multiplet effects

Baumgärtel, M.FZJ* ; Ghanem, K. ; Kiani, A.FZJ* ; Koch, E.FZJ* ; Pavarini, E. (Corresponding author)FZJ* ; Sims, H.FZJ* ; Zhang, G.FZJ*

2017
Springer Berlin

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Please use a persistent id in citations: http://hdl.handle.net/2128/14942  doi:10.1140/epjst/e2016-60311-8

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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Contributing Institute(s):

1. Theoretische Nanoelektronik (IAS-3)
2. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 144 - Controlling Collective States (POF3-144) (POF3-144)
2. 511 - Computational Science and Mathematical Methods (POF3-511) (POF3-511)
3. AICES Aachen Institute for Advanced Study in Computational Engineering Science (AICES-AACHEN-20170406) (AICES-AACHEN-20170406)

Appears in the scientific report 2017

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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