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arXiv:2207.09026 · Physical review. B./Physical review. B

Universality and critical exponents of the fermion sign problem

Rubem Mondaini, Sabyasachi Tarat, Richard T. Scalettar

Published Jun 29, 2023• 21 citations
arXivHTMLPDF

Abstract

Initial characterizations of the fermion sign problem focused on its evolution with spatial lattice size $L$ and inverse temperature $\ensuremath{\beta}$, emphasizing the implications of the exponential nature of the decay of the average sign $\ensuremath{\langle}\mathcal{S}\ensuremath{\rangle}$ for the complexity of its solution and associated limitations of quantum Monte Carlo studies of strongly correlated materials. Early interest was also on the evolution of $\ensuremath{\langle}\mathcal{S}\ensuremath{\rangle}$ with density $\ensuremath{\rho}$, either because commensurate filling is often associated with special symmetries for which the sign problem is absent, or because particular fillings are often primary targets, e.g., those densities, which maximize superconducting transition temperature (the top of the ``dome'' of cuprate systems). Here we describe an analysis of the sign problem, which demonstrates that the spin-resolved sign $\ensuremath{\langle}{\mathcal{S}}_{\ensuremath{\sigma}}\ensuremath{\rangle}$ already possesses signatures of universal behavior traditionally associated with order parameters, even in the absence of symmetry protection that makes $\ensuremath{\langle}\mathcal{S}\ensuremath{\rangle}=1$. When appropriately scaled, $\ensuremath{\langle}{\mathcal{S}}_{\ensuremath{\sigma}}\ensuremath{\rangle}$ exhibits universal crossings and data collapse. Moreover, we show these behaviors occur in the vicinity of quantum critical points of three well-understood models, exhibiting either second-order or Kosterlitz-Thouless phase transitions. Our results pave the way for using the average sign as a minimal correlator that can potentially describe quantum criticality in a variety of fermionic many-body problems.

DOI
10.1103/physrevb.107.245144

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Initial characterizations of the fermion sign problem focused on its evolution with spatial lattice size LLL and inverse temperature \ensuremathβ\ensuremath{\beta}\ensuremathβ, emphasizing the implications of the exponential nature of the decay of the average sign \ensuremath⟨S\ensuremath⟩\ensuremath{\langle}\mathcal{S}\ensuremath{\rangle}\ensuremath⟨S\ensuremath⟩ for the complexity of its solution and associated limitations of quantum Monte Carlo studies of strongly correlated materials. Early interest was also on the evolution of \ensuremath⟨S\ensuremath⟩\ensuremath{\langle}\mathcal{S}\ensuremath{\rangle}\ensuremath⟨S\ensuremath⟩ with density \ensuremathρ\ensuremath{\rho}\ensuremathρ, either because commensurate filling is often associated with special symmetries for which the sign problem is absent, or because particular fillings are often primary targets, e.g., those densities, which maximize superconducting transition temperature (the top of the ``dome'' of cuprate systems). Here we describe an analysis of the sign problem, which demonstrates that the spin-resolved sign \ensuremath⟨S\ensuremathσ\ensuremath⟩\ensuremath{\langle}{\mathcal{S}}_{\ensuremath{\sigma}}\ensuremath{\rangle}\ensuremath⟨S\ensuremathσ​\ensuremath⟩ already possesses signatures of universal behavior traditionally associated with order parameters, even in the absence of symmetry protection that makes \ensuremath⟨S\ensuremath⟩=1\ensuremath{\langle}\mathcal{S}\ensuremath{\rangle}=1\ensuremath⟨S\ensuremath⟩=1. When appropriately scaled, \ensuremath⟨S\ensuremathσ\ensuremath⟩\ensuremath{\langle}{\mathcal{S}}_{\ensuremath{\sigma}}\ensuremath{\rangle}\ensuremath⟨S\ensuremathσ​\ensuremath⟩ exhibits universal crossings and data collapse. Moreover, we show these behaviors occur in the vicinity of quantum critical points of three well-understood models, exhibiting either second-order or Kosterlitz-Thouless phase transitions. Our results pave the way for using the average sign as a minimal correlator that can potentially describe quantum criticality in a variety of fermionic many-body problems.
Discussions of the sign problem usually focus on its role as the primary limitation of the applicability of quantum Monte Carlo methods for reliably solving quantum many-body models. Its behavior as a function of spatial lattice size, doping, temperature, and interaction strengths has been carefully characterized within the determinant quantum Monte Carlo algorithm. Here, we consider the much less well-explored question of the temperature- and size-dependence of the sign problem in the world-line quantum Monte Carlo method. We review how, in this algorithm, even sampling the partition function of free fermions yields a sign problem, which we connect to non-analytic behavior in the corresponding reference model, hard-core bosons on a lattice. The latter exhibits a finite-temperature Kosterlitz-Thouless phase transition in 2D, and we show how this non-analytic behavior is imprinted on the average sign of the weights for the corresponding free fermion 2D tight-binding model. Our results thus show how phase-transition information can remain encoded in the sign problem even after direct sign sampling becomes impractical.
Quantum magic---the resource that separates universal quantum computation from efficiently simulable Clifford circuits---has emerged as a diagnostic of many-body quantum states, yet the stabilizer Rényi entropy (SRE) that quantifies it remains largely inaccessible in interacting fermion systems. Estimating the global SRE requires a sum over exponentially many Majorana strings, which in determinant quantum Monte Carlo can be sampled without a sign problem only for the interacting density matrix obtained after averaging the auxiliary fields: sampling strings and fields simultaneously incurs a sign problem even for sign-problem-free models, so that the known sign-free alternative is a nested Monte Carlo that does not scale. We propose instead the two-point SRE---a practical stabilizer-Rényi correlator built from rank-2 SREs of one- and two-site reduced density matrices, which are fixed exactly by single-particle Green functions and density correlations already measured in standard simulations---and show that it obeys universal finite-size scaling at fermionic quantum critical points. In the one-dimensional half-filled spinless ttt-VVV chain, the correlator distinguishes algebraic and exponential decay regimes and tracks the inverse-logarithmic finite-size drift characteristic of the Berezinskii--Kosterlitz--Thouless transition. On the honeycomb lattice, sign-problem-free quantum Monte Carlo yields Gross--Neveu--Ising scaling with finite anomalous dimension at zero temperature and two-dimensional Ising collapse at the thermal transition. Our results suggest stabilizer-Rényi microscopy as a spatially resolved, quantitatively universal probe of critical correlations in interacting fermionic matter, on par with conventional order-parameter correlators and accessible to quantum-simulator measurements.
Sign problems in fermion quantum Monte Carlo (QMC) simulation appears to be an extremely hard problem. Traditional lore passing around for years tells people that when there is a sign problem, the average sign in QMC simulation approaches zero exponentially fast with the space-time volume of the configurational space. We, however, analytically show this is not always the case and manage to find physical bounds for the average sign. Our understanding is based on a direct connection between the sign bounds and a well-defined partition function of the reference system and could distinguish when the bounds have the usual exponential scaling and when they are bestowed on an algebraic scaling at the low-temperature limit. We analytically explain such algebraic sign problems found in flat-band moir\'e lattice models at the low-temperature limit. At finite temperature, a domain-size argument based on sign bounds also explains the connection between sign behavior and finite-temperature phase transition. Sign bounds, as a well-defined observable, may have the ability to ease or even make use of the sign problem.
Two formidable bottlenecks to the applicability of QMC include: (1) the sign problem and (2) algorithmic update inefficiencies. In this thesis, I overcome both these difficulties for a class of problems by extending the fermion bag approach to the Hamiltonian formalism and demonstrating progress using the example of a specific quantum system known as the ttt-VVV model, which exhibits a transition from a semimetal to an insulator phase for a single flavor of four-component Dirac fermions. The success of this extension is demonstrated in two ways: first, through solutions to sign problems, and second, through the development of new efficient QMC algorithms. In addressing the first point, I present a solution to the sign problem for the aforementioned ttt-VVV model, which is then extended to many other Hamiltonian models within a class that involves fermions interacting with quantum spins. Some of these models contain an interesting quantum phase transition between a massless/semimetal phase to a massive/insulator phase in the Gross-Neveu universality class. The second point is addressed through the construction of a Hamiltonian fermion bag algorithm, which is then used to compute critical exponents for the second-order phase transition in the ttt-VVV model and is described in detail here. The largest lattice sizes of 64264^2642 at a comparably low temperature are reachable due to efficiency gains from this Hamiltonian fermion bag algorithm. The two independent critical exponents I find, which completely characterize the phase transition, are η=.51(3)η=.51(3)η=.51(3) and ν=.89(1)ν=.89(1)ν=.89(1). The finite size scaling fit is excellent with a χ2/DOF=.90χ^2/DOF=.90χ2/DOF=.90, showing strong evidence for a second-order critical phase transition, and hence a non-perturbative QFT can be defined at the critical point.
Sign problem in quantum Monte Carlo (QMC) simulation appears to be an extremely hard yet interesting problem. In this article, we present a pedagogical overview on the origin of the sign problem in various quantum Monte Carlo simulation techniques, ranging from the world-line and stochastic series expansion Monte Carlo for boson and spin systems to the determinant and momentum-space quantum Monte Carlo for interacting fermions. We point out the basis dependency of the sign problem and summarize the progresses to cure, ease and even make use of the sign problem over the years, such as symmetry analysis of the underlying Hamiltonian, basis optimization in writting down the partition functions and many others. Moreover, we state that although traditional lore saying that in case of sign problem, the average sign in QMC simulation approaches zero exponentially fast with the space-time volume of the configurational space, there are recent breakthroughs showing this is not always the case and based on the properties of the partition function for finite size systems, one could distinguish when the average sign has the usual exponential scaling and when it is bestowed with an algebraic scaling at the low temperature limit. Fermionic QMC simulations with such algebraic sign problems have been successfully carried out for extended Hubbard-type and quantum Moiré lattice models.
The "sign problem" (SP) is a fundamental limitation to simulations of strongly correlated matter. It is often argued that the SP is not intrinsic to the physics of particular Hamiltonians because its behavior can be influenced by the choice of algorithm. By contrast, we show that the SP in determinant quantum Monte Carlo (QMC) is quantitatively linked to quantum critical behavior. We demonstrate this through simulations of several models with critical properties that are relatively well understood. We propose a reinterpretation of the low average sign for the Hubbard model on the square lattice away from half filling in terms of the onset of pseudogap behavior and exotic superconductivity. Our study charts a path for exploiting the average sign in QMC simulations to understand quantum critical behavior.