We present an algorithm to evaluate Matsubara sums for Feynman diagrams composed of bare Green's functions with single-band dispersions and local
U Hubbard interaction vertices. The algorithm provides an exact construction of the analytic result for the frequency integrals of a diagram that can then be evaluated for all parameters
U, temperature
T, chemical potential $\ensuremath{\mu}$, external frequencies, and internal/external momenta. This method allows for symbolic analytic continuation of results to the real frequency axis, avoiding any ill-posed numerical procedure. This method can also be used to simultaneously evaluate diagrams throughout the entire $T\text{\ensuremath{-}}U\text{\ensuremath{-}}\ensuremath{\mu}$ phase space of Hubbard-like models even in the
T=0 limit at minimal computational expense.
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.
This thesis develops and applies numerical methods for computing correlated electrons at finite temperatures within perturbation theory, formulated in terms of Feynman diagrams. First we compute the fully renormalized effective interaction W in the 2D Hubbard model beyond the conventional low-order random phase approximation (RPA) and additionally resolve W into same-spin and opposite-spin channels. This analysis shows that starting from a purely local repulsive bare interaction U we get attractive effective nearest-neighbor interaction. We identify regimes of inverse temperature t and interaction U=t, where t denotes the nearest-neighbor hopping amplitude, in which this attraction appears. Such an emergent of attractive interaction is known to be able to promote superconductivity in the repulsive Hubbard model. Next, we introduce a method for incorporating higher-order diagrams within selfconsistent perturbative schemes. We merge algorithmic Matsubara integration (AMI) with discrete pole representations, including the discrete Lehmann representation and Prony (minimal pole) representation. AMI automates nested internal Matsubara frequency summations for arbitrary diagrams topologies through symbolic contour integration, which requires explicit access to the analytic pole structure of the input Green’s functions. By compressing the Green’s function into a small set of poles and corresponding weights, we regain access to its analytic pole structure, which allows us to iterate the calculation within self-consistent schemes. Benchmarks on the Bethe lattice demonstrate accurate single-shot and self-consistent self-energies on both Matsubara and real axes. For self-consistent calculations, we use two standard schemes, where AMI combined with the discrete pole representation works as a selfenergy and impurity solver. We further extend calculations to third and fourth order of interaction in self-energy diagrams. This approach yields the ability to perform self-consistent calculations at a fraction of the cost compared to other Matsubara-axis methods without moving to the real axis at every step of the iteration. Finally we demonstrate the universality of the AMI+DLR framework, by decomposing any diagram evaluation into a computational kernel that depends only on the diagram topology and DLR parameters, and a set of coefficients determined by the physical system. This separation enables precomputation and reuse of the computational kernel for a certain diagram topology and any physical problem, both in single-shot and iterative calculations. We illustrate the universality by reusing the same computational kernel for two simple systems: the 2D Hubbard square lattice and the H₂ molecule.
We systematically generate the perturbative expansion for the two-particle spin susceptibility in the Feynman diagrammatic formalism and apply this expansion to a model system---the single-band Hubbard model on a square lattice. We make use of algorithmic Matsubara integration (AMI) [A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlanc, Phys. Rev. B 99, 035120 (2019)] to analytically evaluate Matsubara frequency summations, allowing us to symbolically impose analytic continuation to the real-frequency axis. We minimize our computational expense by applying graph invariant transformations [A. Taheridehkordi, S. H. Curnoe, and J. P. F. LeBlanc, Phys. Rev. B 101, 125109 (2020)]. We highlight extensions of the random-phase approximation and T-matrix methods that, due to AMI, become tractable. We present results for weak interaction strength where the direct perturbative expansion is convergent, and verify our results on the Matsubara axis by comparison to other numerical methods. By examining the spin susceptibility as a function of real frequency via an order-by-order expansion, we can identify precisely what role higher-order corrections play on spin susceptibility and demonstrate the utility and limitations of our approach.
By merging algorithmic Matsubara integration with discrete pole representations we present a procedure to generate fully analytic closed form results for impurity problems at fixed perturbation order. To demonstrate the utility of this approach we study the Bethe lattice and evaluate the second-order self-energy for which reliable benchmarks exist. We show that, when evaluating diagrams on the Matsubara axis, the analytic sums of pole representations are extremely precise. We point out the absence of a numerical sign problem in the evaluation, and explore the application of the same procedure for real-frequency evaluation of diagrams. We find that real-frequency results are subject to noise that is controlled at low temperatures and can be mitigated at additional computational expense. We further demonstrate the utility of this approach by evaluating dynamical mean field and bold diagrammatic self-consistency schemes at both second and fourth order and compare to benchmarks where available.
On the basis of an exact perturbational expression for the interacting one-particle Green function
G corresponding to bosons / fermions in terms of the bare interaction potential
v and permanents / determinants of the non-interacting one-particle Green function
G0, we deduce four recursive perturbation expansions for the self-energy
Σ. With
W denoting the dynamic screened interaction potential, these perturbation expansions are identical to those of
Σ in terms of (i) self-energy diagrams and
(v,G0), (ii)
G-skeleton self-energy diagrams and
(v,G), (iii)
W-skeleton self-energy diagrams and
(W,G0), and (iv)
G- and
W-skeleton self-energy diagrams and
(W,G). For the calculation of
W, we rely on a similar exact perturbational expression for the interacting two-particle Green function
G2 as for
G. From this expression, we deduce four recursive perturbation expansions for the polarization function
P, necessary for the calculation of
W, that are similar to those for
Σ specified above. The correlation functions considered in this paper may be corresponding to ground states, and thermal ensemble of states. For thermal ensemble of states, we consider both the imaginary-time formalism of Matsubara, and the real-time formalism of thermo-field dynamics (TFD). The latter is advantageous for the direct calculation of dynamic correlation functions. In an appendix, we apply the formalisms presented in this paper to the Hubbard Hamiltonian for spin-
21 fermions on a lattice in arbitrary
d spatial dimensions. In two further appendices, we present methods and short programs for determining the
νth-order diagrams corresponding to the perturbation expansions of
G in terms of
(v,G0), and
Σ in terms of
(v,G0) and
(v,G) on the basis of the cycle decompositions of the elements of the symmetric group
S2ν.