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Acta Physica Sinica

Quantum Monte Carlo study of strongly correlated electrons

Xiao-Yan Xu

Published Jan 1, 2022• 6 citations
Publisher

Abstract

Understanding strongly correlated electrons is an important long-term goal, not only for uncovering fundamental physics behind, but also for their emergence of lots of novel states which have potential applications in quantum control and quantum computations. Meanwhile, the strongly correlated electrons are usually extremely hard problems, and it is generally impossible to understand them unbiasedly. Quantum Monte Carlo is a typical unbiased numeric method, which does not depend on any perturbation, and it can help us to exactly understand the strongly correlated electrons, so that it is widely used in high energy and condensed matter physics. However, quantum Monte Carlo usually suffers from the notorious sign problem. In this paper, we introduce general ideas to design sign problem free models and discuss the sign bound theory we proposed recently. In the sign bound theory, we build a direct connection between the average sign and the ground state properties of the system. We find usually the average sign has the conventional exponential decay with system size increasing, leading to exponential complexity; but for some cases it can have algebraic decay, so that quantum Monte Carlo simulation still has polynomial complexity. By designing sign problem free or algebraic sign behaved strongly correlated electron models, we can approach to several long outstanding problems, such as the itinerant quantum criticality, the competition between unconventional superconductivity and magnetism, as well as the recently found correlated phases and phase transitions in moiré quantum matter.

DOI
10.7498/aps.71.20220079

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•Jan 1, 2018•5 citations
Understanding strongly correlated electrons is an important long-term goal, not only for uncovering fundamental physics behind, but also for their emergence of lots of novel states which have potential applications in quantum control and quantum computations. Meanwhile, the strongly correlated electrons are usually extremely hard problems, and it is generally impossible to understand them unbiasedly. Quantum Monte Carlo is a typical unbiased numeric method, which does not depend on any perturbation, and it can help us to exactly understand the strongly correlated electrons, so that it is widely used in high energy and condensed matter physics. However, quantum Monte Carlo usually suffers from the notorious sign problem. In this paper, we introduce general ideas to design sign problem free models and discuss the sign bound theory we proposed recently. In the sign bound theory, we build a direct connection between the average sign and the ground state properties of the system. We find usually the average sign has the conventional exponential decay with system size increasing, leading to exponential complexity; but for some cases it can have algebraic decay, so that quantum Monte Carlo simulation still has polynomial complexity. By designing sign problem free or algebraic sign behaved strongly correlated electron models, we can approach to several long outstanding problems, such as the itinerant quantum criticality, the competition between unconventional superconductivity and magnetism, as well as the recently found correlated phases and phase transitions in moiré quantum matter.
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.
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.
The study of strongly correlated quantum many-body systems is an outstanding challenge. Highly accurate results are needed for the understanding of practical and fundamental problems in condensed-matter physics, high energy physics, material science, quantum chemistry and so on. Our familiar mean-field or perturbative methods tend to be ineffective. Numerical simulations provide a promising approach for studying such systems. The fundamental difficulty of numerical simulation is that the dimension of the Hilbert space needed to describe interacting systems increases exponentially with the system size. Quantum Monte Carlo (QMC) methods are one of the best approaches to tackle the problem of enormous Hilbert space. They have been highly successful for boson systems and unfrustrated spin models. For systems with fermions, the exchange symmetry in general causes the infamous sign problem, making the statistical noise in the computed results grow exponentially with the system size. This hinders our understanding of interesting physics such as high-temperature superconductivity, metal-insulator phase transition. In this thesis, we present a variety of new developments in the auxiliary-field quantum Monte Carlo (AFQMC) methods, including the incorporation of symmetry in both the trial wave function and the projector, developing the constraint release method, using the force-bias to drastically improve the efficiency in Metropolis framework, identifying and solving the infinite variance problem, and sampling Hartree-Fock-Bogoliubov wave function. With these developments, some of the most challenging many-electron problems are now under control. We obtain an exact numerical solution of two-dimensional strongly interacting Fermi atomic gas, determine the ground state properties of the 2D Fermi gas with Rashba spin-orbit coupling, provide benchmark results for the ground state of the two-dimensional Hubbard model, and establish that the Hubbard model has a stripe order in the underdoped region.
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.
As an intrinsically-unbiased approach, quantum Monte Carlo (QMC) is of vital importance in understanding correlated phases of matter. Unfortunately, it often suffers notorious sign problem when simulating interacting fermion models. Here, we show for the first time that there exist interacting fermion models whose sign problem becomes less severe for larger system sizes and eventually disappears in the thermodynamic limit, which we dub as "asymptotic sign free". We demonstrate asymptotically-free sign in determinant QMC for various interacting models. Moreover, based on renormalization-group-like ideas we propose a heuristic understanding of the feature of asymptotic sign free. We believe that asymptotic sign free behavior could shed new lights to deepening our understanding of sign problem. More importantly, it can provide a promising way to decipher intriguing physics in correlated models which were conventionally thought not accessible by QMC.
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.