Development and application of symbolic diagrammatic tools for multi-orbital correlated systems
Rayan Farid
Abstract
This thesis develops and applies numerical tools for studying strongly correlated models at finite temperature. Strongly correlated materials exhibit rich emergent behavior, including high temperature superconductivity, exotic magnetism, and metal–insulator transitions. To study these phenomena, Feynman diagrammatics based on perturbation theory provides the foundation for both perturbative and non-perturbative numerical techniques. The thesis focuses on the diagrammatic evaluation of singleand two-particle response functions, with the truncation order acting as a control parameter. Recent advances in symbolic computation have led to the Algorithmic Matsubara Integration (AMI) technique, a central computational technique utilized in this work. AMI generates a symbolic representation of arbitrary Feynman diagrams and resolves the nested Matsubara sums via the residue theorem, yielding closedform semi-analytical expressions, with the remaining momentum integrals evaluated stochastically. The first part of the thesis adopts a pedagogical approach, introducing the generic many-body Hamiltonian, motivating the Hubbard model as a prototype for correlated systems, and reviewing Green’s function formalism in many-body theory. In the first application, we employ AMI to evaluate the pairing susceptibility to measure superconducting fluctuations in the single-band Hubbard model. We identify two dominant 𝑞 = [0,0] and 𝑞 = [π,π] 𝑑-wave pairing modes and map the correlation length and amplitude across the phase space 𝑇–𝑡'– 𝜇, defined by temperature 𝑇, nearest-neighbor hopping 𝑡' and chemical potential 𝜇. Next, we present an algorithm that assigns band indices to arbitrary Feynman topologies symbolically and iteratively using the non-zero elements of interaction tensor Uabcd. Applied to all connected topologies, it generates the full set of contributing diagrams for multiorbital problems. Combined with AMI, this framework termed MB-AMI enables systematic diagrammatic expansion for any low-energy multi-band system with arbitrary longrange interactions. We benchmark the method on molecular H₂ and on the Hubbard ii model under a Zeeman field. Using MB-AMI, we study the multilayer Hubbard model and the layer-resolved features of the pairing susceptibility. We report a monotonic but sublinear increase in the pairing response with layer stacking, assisted by pair-hopping interactions, with a well defined three-dimensional limit. Finally, motivated by the spin-dependent renormalization of screened interactions 𝑊ᵤᵤ and 𝑊ud, we propose a phenomenological extended Hubbard model where nearest-neighbor interactions 𝑉 are spin-dependent and independently tunable. We explore all four quadrants of the 𝑉ᵤᵤ–𝑉ud phase space, focusing particularly on the ferromagnetic-like regime 𝑉ud > 𝑉ᵤᵤ. In this regime, we find that competing ferromagnetic and antiferromagnetic spin fluctuations give rise to an exotic spin-density wave (SDW). We study the resulting fermi surface reconstruction and the emergence of triplet 𝑝-wave pairing from the induced SDW. In conclusion, we propose that merging MB-AMI with the Discrete Lehmann Representation (DLR) into a unified framework opens a pathway to performing high order, fully self-consistent diagrammatic calculations for accurate ab initio simulations of realistic materials.