TY  - JOUR
AU  - Baumgärtel, M.
AU  - Ghanem, K.
AU  - Kiani, A.
AU  - Koch, E.
AU  - Pavarini, E.
AU  - Sims, H.
AU  - Zhang, G.
TI  - Massively parallel simulations of strong electronic correlations: Realistic Coulomb vertex and multiplet effects
JO  - European physical journal special topics
VL  - 226
IS  - 11
SN  - 1951-6401
CY  - Berlin
PB  - Springer
M1  - FZJ-2017-05077
SP  - 2525 - 2547
PY  - 2017
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000404918800006
DO  - DOI:10.1140/epjst/e2016-60311-8
UR  - https://juser.fz-juelich.de/record/835945
ER  -