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arXiv:hep-lat/0110018

Novel Quantum Monte Carlo Algorithms for Fermions

Shailesh Chandrasekharan A

Published Oct 8, 2001• 0 citations
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Abstract

Recent research shows that the partition function for a class of models involving fermions can be written as a statistical mechanics of clusters with positive definite weights. This new representation of the model allows one to construct novel algorithms. We illustrate this through models consisting of fermions with and without spin. A Hubbard type model with both attractive and repulsive interactions becomes tractable using the new approach. Precision results in the two dimensional attractive model confirm a superfluid phase transition in the Kosterlitz-Thouless universality class.

DOI
10.48550/arxiv.hep-lat/0110018

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Recent research shows that the partition function for a class of models involving fermions can be written as a statistical mechanics of clusters with positive definite weights. This new representation of the model allows one to construct novel algorithms. We illustrate this through models consisting of fermions with and without spin. A Hubbard type model with both attractive and repulsive interactions becomes tractable using the new approach. Precision results in the two dimensional attractive model confirm a superfluid phase transition in the Kosterlitz-Thouless universality class.
We study a strongly correlated fermionic model with attractive interactions in the presence of disorder in two spatial dimensions. Our model has been designed so that it can be solved using the recently discovered meron-cluster approach. Although the model is unconventional it has the same symmetries as the Hubbard model. Since the naive algorithm is inefficient, we develop an algorithm by combining the meron-cluster technique with the directed-loop update. This combination allows us to compute the pair susceptibility and the winding number susceptibility accurately. We find that the sss-wave superconductivity, present in the clean model, does not disappear until the disorder reaches a temperature dependent critical strength. The critical behavior as a function of disorder close to the phase transition belongs to the Berezinky-Kosterlitz-Thouless universality class as expected. The fermionic degrees of freedom, although present, do not appear to play an important role near the phase transition.
Lee-Yang theorems are a powerful tool for studying many-body systems, with applications ranging from analyzing phase transitions to proving the efficiency of certain classical and quantum algorithms. In this work, we prove a Lee-Yang zero-freeness theorem for the partition function of a broad class of interacting fermion models, implying the existence of a provably efficient quantum algorithm for estimating their ground-state energies. This class includes several well-known models such as the attractive Hubbard model, repulsive Hubbard model on bipartite graphs, and the interacting Hofstadter model. Our results also rigorously establish the nonexistence of phase transitions in these models in the presence of a nonzero local external field.
The meron-cluster algorithm was previously used to extensively study the physics associated with the spontaneous breaking of a discrete symmetry. We recently discovered that a larger class of models with spontaneous breaking of continuous symmetries can also be simulated using the meron-cluster algorithm. Here we study one of these new models which belongs to the attractive Hubbard model family. In particular we study the spontaneous breaking of the U(1) fermion number symmetry in two dimensions and find clear evidence for a Kosterlitz-Thouless transition to a superconducting phase. 1.
An extension of the attractive Hubbard model is constructed to study the critical behavior near a finite-temperature superconducting phase transition in two dimensions using the recently developed meron-cluster algorithm. Unlike previous calculations in the attractive Hubbard model which were limited to small lattices, the algorithm is used to study the critical behavior on lattices as large as $128\ifmmode\times\else\texttimes\fi{}128.$ These precise results show that a fermionic system can undergo a finite temperature phase transition whose critical behavior is well described by the predictions of Kosterlitz and Thouless almost three decades ago. In particular it is confirmed that the spatial winding number susceptibility obeys the well known predictions of finite size scaling for T<TcT<{T}_{c}T<Tc​ and up to logarithmic corrections the pair susceptibility scales as ${L}^{2\ensuremath{-}\ensuremath{\eta}}$ at large volumes with $0<~\ensuremath{\eta}<~0.25$ for 0< T< Tc.0<~T<~{T}_{c}.0< T< Tc​.
Many strongly correlated quantum systems are difficult to study numerically because of the exponential growth of the Hilbert space combined with the failure of numerical methods in important parameter regimes. This includes the long-standing problems of high-temperature superconductivity and frustrated magnetism. A promising solution to this dilemma are quantum simulators, well-controlled (synthetic) quantum systems, emulating model Hamiltonians not only of condensed matter systems, where parameters can be tuned at will and model complexity can be added step by step. This dissertation presents numerical simulation studies that are motivated by quantum simulators. Using large-scale quantum Monte Carlo computer simulations and mean-field theory the semiquantitative ground state phase diagram of a Penning ion trap quantum simulator, realizing a two-dimensional model of quantum magnetism with long-range interactions, is obtained. We study also thermal and quantum phase transitions in one-dimensional transverse-field Ising models with long-range interactions, which exhibit a Kosterlitz-Thouless transition and universality classes with continuously varying critical exponents. The second part of this thesis is concerned with the Fermi-Hubbard model, which has been realized recently with ultracold atoms in optical lattices, both for repulsive and attractive interactions. Equipped with a quantum gas microscope, which allows single-site single-atom detection, these experimental setups can collect histograms of the particle number from repeated projective measurements. This dissertation presents a method to compute such full counting statistics for quadratic operators such as particle number or magnetization in the framework of determinantal quantum Monte Carlo. From an analysis of the full counting statistics of the particle number for different subsystem sizes the size of preformed pairs or Cooper pairs in the attractive Hubbard model is inferred. Furthermore, excellent agreement of the numerically computed probability distribution of the staggered magnetization with a recent quantum gas experiment demonstrates that current experiments are capable of resolving the differences between the Hubbard model and its limiting Heisenberg model. An extensive method section reviews the stochastic series expansion quantum Monte Carlo method for Ising models in a transverse field, which is free of the sign problem for arbitrary interactions, with special emphasis on the efficient simulation of long-range interactions. Also a self-contained introduction to the determinantal quantum Monte Carlo method is provided.
Reliable simulations of correlated quantum systems, including high-temperature superconductors and frustrated magnets, are increasingly desired nowadays to further our understanding of essential features in such systems. Quantum Monte Carlo (QMC) is a unique numerically exact and intrinsically unbiased method to simulate interacting quantum many-body systems. More importantly, when QMC simulations are free from the notorious fermion sign problem, they can reliably simulate interacting quantum models with large system size and low temperature to reveal low-energy physics such as spontaneously broken symmetries and universal quantum critical behaviors. Here, we concisely review recent progress made in developing new sign-problem-free QMC algorithms, including those employing Majorana representation and those utilizing hot-spot physics. We also discuss applications of these novel sign-problem-free QMC algorithms in simulations of various interesting quantum many-body models. Finally, we discuss possible future directions of designing sign-problem-free QMC methods.