Journal
PHYSICAL REVIEW B
Volume 101, Issue 4, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.101.045108
Keywords
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Funding
- EPSRC [EP/P003052/1]
- Swiss National Science Foundation via NCCR Marvel
- Deutsche Forschungsgemeinschaft (DFG) [VA117/15-1]
- EPSRC [EP/P003052/1] Funding Source: UKRI
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We present a strategy to alleviate the sign problem in continuous-time quantum Monte Carlo (CTQMC) simulations of the dynamical-mean-field-theory (DMFT) equations for the spin-orbit-coupled multiorbital Hubbard model. We first identify the combinations of rotationally invariant Hund coupling terms present in the relativistic basis which lead to a severe sign problem. Exploiting the fact that the average sign in CTQMC depends on the choice of single-particle basis, we propose a bonding-antibonding basis V-j3/2BA which shows an improved average sign compared to the widely used relativistic basis for most parameter sets investigated. We then generalize this procedure by introducing a stochastic optimization algorithm that exploits the space of single-particle bases and show that V-j3(/2BA) is very close to optimal within the parameter space investigated. Our findings enable more efficient DMFT simulations of materials with strong spin-orbit coupling.
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