This project develops and applies high-order strong coupling expansion impurity solvers for the simulation of strongly correlated electron materials within dynamical mean-field theory (DMFT). The central method is the bold pseudo-particle strong coupling expansion of the multi-orbital Anderson impurity model, which remains controlled in regimes where weak coupling and continuous-time hybridization expansion Monte Carlo suffer from a severe sign problem.
The work builds on recent methodological advances by the PI and collaborators: a deterministic evaluation of imaginary-time strong coupling diagrams using the discrete Lehmann representation, reducing the cost of an Mth-order diagram from O((beta*omega_max)^(2M-1)) to O(M (log beta*omega_max)^(M+1)) [arXiv:2307.08566]; an automated separation-of-variables evaluation of diagrams of arbitrary order via sum-of-exponentials hybridization fitting [arXiv:2503.19727]; and an inchworm quasi-Monte Carlo scheme with enhanced 1/N convergence for multi-orbital models with off-diagonal hybridization [arXiv:2310.16957].
These solvers are deployed in self-consistent DMFT studies of strongly correlated multi-band materials with spin-orbit coupling, including a minimal model of Ca2RuO4 describing its antiferromagnetic transition and in-/out-of-plane anisotropy. The allocation supports production DMFT campaigns on CPU and continued GPU porting of the diagram-evaluation kernels.