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arXiv:2012.12911

An Amelioration for the Sign Problem: Adiabatic Quantum Monte Carlo

Mohammad-Sadegh Vaezi, Amir-Reza Negari, Amin Moharramipour, Abolhassan Vaezi

Published Dec 23, 2020• 0 citations
arXivHTMLPDF

Abstract

We introduce the adiabatic quantum Monte Carlo (AQMC) method, where we gradually crank up the interaction strength, as an amelioration of the sign problem. It is motivated by the adiabatic theorem and will approach the true ground-state if the evolution time is long enough. We demonstrate that the AQMC enhances the average sign exponentially such that low enough temperatures can be accessed and ground-state properties probed. It is a controlled approximation that satisfies the variational theorem and provides an upper bound for the ground-state energy. We first benchmark the AQMC vis-à-vis the undoped Hubbard model on the square lattice which is known to be sign-problem-free within the conventional quantum Monte Carlo formalism. Next, we test the AQMC against the density-matrix-renormalization-group approach for the doped four-leg ladder Hubbard model and demonstrate its remarkable accuracy. As a nontrivial example, we apply our method to the Hubbard model at $p=1/8$ doping for a $16\times 8$ system and discuss its ground-state properties. We finally utilize our method and demonstrate the emergence of $U(1)_2\sim SU(2)_1$ topological order in a strongly correlated Chern insulator.

DOI
10.48550/arxiv.2012.12911

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We introduce the adiabatic quantum Monte Carlo (AQMC) method, where we gradually crank up the interaction strength, as an amelioration of the sign problem. It is motivated by the adiabatic theorem and will approach the true ground-state if the evolution time is long enough. We demonstrate that the AQMC enhances the average sign exponentially such that low enough temperatures can be accessed and ground-state properties probed. It is a controlled approximation that satisfies the variational theorem and provides an upper bound for the ground-state energy. We first benchmark the AQMC vis-à-vis the undoped Hubbard model on the square lattice which is known to be sign-problem-free within the conventional quantum Monte Carlo formalism. Next, we test the AQMC against the density-matrix-renormalization-group approach for the doped four-leg ladder Hubbard model and demonstrate its remarkable accuracy. As a nontrivial example, we apply our method to the Hubbard model at p=1/8p=1/8p=1/8 doping for a 16×816\times 816×8 system and discuss its ground-state properties. We finally utilize our method and demonstrate the emergence of U(1)2∼SU(2)1U(1)_2\sim SU(2)_1U(1)2​∼SU(2)1​ topological order in a strongly correlated Chern insulator.
We introduce the adiabatic quantum Monte Carlo (AQMC) method, where we gradually crank up the interaction strength, as an amelioration of the sign problem. It is motivated by the adiabatic theorem and will approach the true ground state if the evolution time is long enough. We demonstrate that the AQMC algorithm enhances the average sign exponentially such that low enough temperatures can be accessed and ground-state properties probed. It is a controlled approximation that satisfies the variational theorem and provides an upper bound for the ground-state energy. We first benchmark the AQMC algorithm vis-à-vis the undoped Hubbard model on the square lattice which is known to be sign-problem-free within the conventional quantum Monte Carlo formalism. Next, we test the AQMC algorithm against the density-matrix-renormalization-group approach for the doped four-leg ladder Hubbard model and demonstrate its remarkable accuracy. As a nontrivial example, we apply our method to the Hubbard model at p=1/8 doping for a 16×8 system and discuss its ground-state properties. We finally utilize our method and demonstrate the emergence of U(1)_{2}∼SU(2)_{1} topological order in a strongly correlated Chern insulator.
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.
Ground-state properties of the Hubbard model on a two-dimensional square lattice are studied by the auxiliary-field quantum Monte Carlo method. Accurate results for energy, double occupancy, effective hopping, magnetization, and momentum distribution are calculated for interaction strengths of U/tU/tU/t from 2 to 8, for a range of densities including half-filling and n=0.3,0.5,0.6,0.75n=0.3,0.5,0.6,\phantom{\rule{0.16em}{0ex}}0.75n=0.3,0.5,0.6,0.75, and 0.8750.8750.875. At half-filling, the results are numerically exact. Away from half-filling, the constrained path Monte Carlo method is employed to control the sign problem. Our results are obtained with several advances in the computational algorithm, which are described in detail. We discuss the advantages of generalized Hartree-Fock trial wave functions and its connection to pairing wave functions, as well as the interplay with different forms of Hubbard-Stratonovich decompositions. We study the use of different twist angle sets when applying the twist averaged boundary conditions. We propose the use of quasirandom sequences, which improves the convergence to the thermodynamic limit over pseudorandom and other sequences. With it and a careful finite size scaling analysis, we are able to obtain accurate values of ground-state properties in the thermodynamic limit. Detailed results for finite-sized systems up to $16\ifmmode\times\else\texttimes\fi{}16$ are also provided for benchmark purposes.
We introduce a method that combines the power of both the lattice Green' function Monte Carlo (LGFMC) with the auxiliary field quantum Monte Carlo (AFQMC) techniques, and allows us to compute exact ground-state properties of the Hubbard model for $U\ensuremath{\lesssim}4t$ on finite clusters. Thanks to LGFMC, one obtains unbiased zero temperature results, not affected by the so-called Trotter approximation of the imaginary time propagator ${e}^{\ensuremath{-}H\ensuremath{\tau}}$. At the same time, the AFQMC formalism yields a remarkably fast convergence in $\ensuremath{\tau}$ before the fermion sign problem becomes prohibitive. As an application we report ground-state energies of the Hubbard model at U/t=4U/t=4U/t=4 with up to 100 sites.
We present an alternative approach to the study of equilibrium properties in many-body quantum physics. Our method takes inspiration from density-matrix quantum Monte Carlo in dealing with the sign problem and incorporates additional features. First of all, the dynamics is transferred to the Laplace representation where an exact equation can be derived and solved using an evolution step that, unlike most Monte Carlo methods, is not a priori physically bounded. Moreover, the spawning events are formulated in terms of two-process stochastic unravellings of quantum master equations, a formalism that is particularly useful when working with density matrices. Last, our approach is perturbative in nature, with the free part being integrated exactly and, as such, the convergence is greatly accelerated when the interaction parameter is small. We benchmark our method by applying it to two case studies in condensed-matter physics, perform some ground-state calculations, show its accuracy, and further discuss its efficiency.
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.