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arXiv:1906.07678 · Physical review. D/Physical review. D.

Lefschetz thimbles decomposition for the Hubbard model on the hexagonal lattice

Maksim Ulybyshev, Christopher Winterowd, Savvas Zafeiropoulos

Published Jan 22, 2020• 52 citations
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Abstract

In this paper, we propose a framework for studying the properties of the Lefschetz thimbles decomposition for lattice fermion models approaching the thermodynamic limit. The proposed set of algorithms includes the Schur complement solver and the exact computation of the derivatives of the fermion determinant. It allows us to solve the gradient flow equations taking into account the fermion determinant exactly, with high performance. Being able to do so, we can find both real and complex saddle points and describe the structure of the Lefschetz thimbles decomposition for large enough lattices which allows us to extrapolate our results to the thermodynamic limit. We describe the algorithms for a general lattice fermion model, with emphasis on two widely used types of lattice discretizations for relativistic fermions (staggered and Wilson fermions), as well as on interacting tight-binding models for condensed matter systems. As an example, we apply these algorithms to the Hubbard model on a hexagonal lattice. Several technical improvements allow us to deal with lattice volumes as large as $12\ifmmode\times\else\texttimes\fi{}12$ with ${N}_{\ensuremath{\tau}}=256$ steps in Euclidean time, in order to capture the properties of the thimbles decomposition as the thermodynamic, low-temperature, and continuum limits are approached. Different versions of the Hubbard-Stratonovich (HS) transformation were studied, and we show that the complexity of the thimbles decomposition is very dependent on its specific form. In particular, we provide evidence for the existence of an optimal regime for the hexagonal lattice Hubbard model, with a reduced number of thimbles becoming important in the overall sum. In order to check these findings, we have performed quantum Monte Carlo (QMC) simulations using the gradient flow to deform the integration contour into the complex plane. These calculations were made on small volumes (${N}_{s}=8$ sites in space), albeit still at low temperatures and with the chemical potential tuned to the van Hove singularity, thus entering into a regime where standard QMC techniques exhibit an exponential decay of the average sign. The results are compared versus exact diagonalization, and we demonstrate the importance of choosing an optimal form for the HS transformation for the Hubbard model to avoid issues associated with ergodicity. We compare the residual sign problem with the state-of-the-art BSS (Blankenbecler, Scalapino, and Sugar)-QMC and show that the average sign can be kept substantially higher using the Lefschetz thimbles approach.

DOI
10.1103/physrevd.101.014508

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In this paper, we propose a framework for studying the properties of the Lefschetz thimbles decomposition for lattice fermion models approaching the thermodynamic limit. The proposed set of algorithms includes the Schur complement solver and the exact computation of the derivatives of the fermion determinant. It allows us to solve the gradient flow equations taking into account the fermion determinant exactly, with high performance. Being able to do so, we can find both real and complex saddle points and describe the structure of the Lefschetz thimbles decomposition for large enough lattices which allows us to extrapolate our results to the thermodynamic limit. We describe the algorithms for a general lattice fermion model, with emphasis on two widely used types of lattice discretizations for relativistic fermions (staggered and Wilson fermions), as well as on interacting tight-binding models for condensed matter systems. As an example, we apply these algorithms to the Hubbard model on a hexagonal lattice. Several technical improvements allow us to deal with lattice volumes as large as 12\ifmmode×\else\texttimes\fi1212\ifmmode\times\else\texttimes\fi{}1212\ifmmode×\else\texttimes\fi12 with N\ensuremathτ=256{N}_{\ensuremath{\tau}}=256N\ensuremathτ​=256 steps in Euclidean time, in order to capture the properties of the thimbles decomposition as the thermodynamic, low-temperature, and continuum limits are approached. Different versions of the Hubbard-Stratonovich (HS) transformation were studied, and we show that the complexity of the thimbles decomposition is very dependent on its specific form. In particular, we provide evidence for the existence of an optimal regime for the hexagonal lattice Hubbard model, with a reduced number of thimbles becoming important in the overall sum. In order to check these findings, we have performed quantum Monte Carlo (QMC) simulations using the gradient flow to deform the integration contour into the complex plane. These calculations were made on small volumes (Ns=8{N}_{s}=8Ns​=8 sites in space), albeit still at low temperatures and with the chemical potential tuned to the van Hove singularity, thus entering into a regime where standard QMC techniques exhibit an exponential decay of the average sign. The results are compared versus exact diagonalization, and we demonstrate the importance of choosing an optimal form for the HS transformation for the Hubbard model to avoid issues associated with ergodicity. We compare the residual sign problem with the state-of-the-art BSS (Blankenbecler, Scalapino, and Sugar)-QMC and show that the average sign can be kept substantially higher using the Lefschetz thimbles approach.
We study the sign problem in the Hubbard model on the hexagonal lattice away from half-filling using the Lefschetz thimbles method. We identify the saddle points, reduce their amount, and perform quantum Monte Carlo (QMC) simulations using the holomorphic gradient flow to deform the integration contour in complex space. Finally, the results are compared against exact diagonalization (ED). We show that the sign problem can be substantially weakened, even in the regime with low temperature and large chemical potential, where standard QMC techniques exhibit an exponential decay of the average sign.
The concept of Lefschetz thimble decomposition is one of the most promising possible modifications of Quantum Monte Carlo (QMC) algorithms aimed at alleviating the sign problem which appears in many interesting physical situations, e.g. in the Hubbard model away from half filling. In this approach one utilizes the fact that the integral over real variables with an integrand containing a complex fluctuating phase is equivalent to the sum of integrals over special manifolds in complex space ("Lefschetz thimbles"), each of them having a fixed complex phase factor. Thus, the sign problem can be reduced if the resulting sum contains terms with only a few different phases. We explore the complexity of the sign problem for the few-site Hubbard model on square lattice combining a semi-analytical study of saddle points and thimbles in small lattices with several steps in Euclidean time with results of test QMC calculations. We check different variants of conventional Hubbard-Stratonovich transformation based on Gaussian integrals. On the basis of our analysis we reveal a regime with minimal number of relevant thimbles in the vicinity of half filling. In this regime we found only two relevant thimbles for the few-site lattices studied in the paper. There is also indirect evidence of the existence of this regime in more realistic systems with large number of Euclidean time slices. In addition, we derive a new non-Gaussian representation of the interaction term, where the number of relevant Lefschetz is also reduced in comparison with conventional Gaussian Hubbard-Stratonovich transformation.
The quantum Monte Carlo method on asymptotic Lefschetz thimbles is a numerical algorithm devised specifically for alleviation of the sign problem appearing in the simulations of quantum many-body systems. In this method, the sign problem is alleviated by shifting the integration domain for the auxiliary fields, appearing, for example, in the conventional determinant quantum Monte Carlo method, from real space to an appropriate manifold in complex space. Here, we extend this method to quantum spin models with generic two-spin interactions, by using the Hubbard-Stratonovich transformation to decouple the exchange interactions and the Popov-Fedotov transformation to map the quantum spins to complex fermions. As a demonstration, we apply the method to the Kitaev model in a magnetic field whose ground state is predicted to deliver a topological quantum spin liquid with non-Abelian anyonic excitations. To illustrate how the sign problem is alleviated in this method, we visualize the asymptotic Lefschetz thimbles in complex space, together with the saddle points and the zeros of the fermion determinant. We benchmark our method in the low-temperature region in a magnetic field and show that the sign of the action is recovered considerably and unbiased numerical results are obtained with sufficient precision.
The Lefschetz-thimble approach to path integrals is applied to a one-site model of electrons, i.e., the one-site Hubbard model. Since the one-site Hubbard model shows a non-analytic behavior at the zero temperature and its path integral expression has the sign problem, this toy model is a good testing ground for an idea or a technique to attack the sign problem. Semiclassical analysis using complex saddle points unveils the significance of interference among multiple Lefschetz thimbles to reproduce the non-analytic behavior by using the path integral. If the number of Lefschetz thimbles is insufficient, we found not only large discrepancies from the exact result, but also thermodynamic instabilities. Analyzing such singular behaviors semiclassically, we propose a criterion to identify the necessary number of Lefschetz thimbles. We argue that this interference of multiple saddle points is a key issue to understand the sign problem of the finite-density quantum chromodynamics.
To each complex saddle point of an action, one can attach a Lefschetz thimble on which the imaginary part of the action is constant. Cauchy theorem states that summation over a set of thimbles produces the exact result. This reorganization of the path integral, is an appealing starting point for various approximations: In the realm of auxiliary quantum Monte Carlo methods it provides a framework to alleviate the negative sign problem. Here, we suggest to constrain the integration to the \textit{dominant} thimbles: the thimbles attached to the saddle points with the largest statistical weight. For the Hubbard model, in a formulation where the the Hubbard Stratonovitch field couples to the charge, this provides a \textit{symmetry} consistent approximation to the physics of the Hubbard model: constraining the integration domain does not explicitly break a symmetry. We can test this approach for the Hubbard model at half-filling on a bipartite lattice. The paper builds on the previously developed instanton gas approach, where an exhaustive saddle point approximation was constructed. We present results, showing that the dominant thimbles approximation provides results that are in remarkable agreement with the exact results for various fermionic observables including spin and charge order parameters and single electron spectral functions. We discuss implications of our results for simulations away of half filling.
The tempered Lefschetz thimble method is a parallel-tempering algorithm toward solving the numerical sign problem. It uses the flow time of the gradient flow as a tempering parameter and is expected to tame both the sign and multimodal problems simultaneously. In this paper, we further develop the algorithm so that the expectation values can be estimated precisely with a criterion ensuring global equilibrium and the sufficiency of the sample size. To demonstrate that this algorithm works well, we apply it to the quantum Monte Carlo simulation of the Hubbard model away from half filling on a two-dimensional lattice of small size and show that the numerical results agree nicely with exact values.