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Numerically exact quantum gas microscopy for interacting lattice fermions

Stephan Humeniuk, Yuan Wan

Published Sep 15, 2020• 0 citations
OpenAlex

Abstract

A numerical method is presented for reproducing fermionic quantum gas microscope experiments in equilibrium. By employing nested componentwise direct of fermion pseudo-density matrices, as they arise naturally in determinantal quantum Monte Carlo (QMC) simulations, a stream of pseudo-snapshots of occupation numbers on large systems can be produced. There is a sign even when the conventional determinantal QMC algorithm can be made sign-problem free, and every pseudo-snapshot comes with a sign and a reweighting factor. Nonetheless, this sampling sign problem turns out to be weak and manageable in a large, relevant parameter regime. The method allows to compute arbitrary distribution functions in Fock space and, from a practical point of view, facilitates the computation of complicated conditional correlation functions.

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A numerical method is presented for reproducing fermionic quantum gas microscope experiments in equilibrium. By employing nested componentwise direct sampling of fermion pseudodensity matrices, as they arise naturally in determinantal quantum Monte Carlo (QMC) simulations, a stream of pseudosnapshots of occupation numbers on large systems can be produced. There is a sign problem even when the conventional determinantal QMC algorithm can be made sign-problem free, and every pseudosnapshot comes with a sign and a reweighting factor. Nonetheless, this ``sampling sign problem'' turns out to be weak and manageable in a large, relevant parameter regime. The method allows one to compute distribution functions of arbitrary quantities defined in occupation number space and, from a practical point of view, facilitates the computation of complicated conditional correlation functions. While the projective measurements in quantum gas microscope experiments achieve direct sampling of occupation number states from the density matrix, the presented numerical method requires a Markov chain as an intermediate step and thus achieves only indirect sampling, but the full distribution of pseudosnapshots after (signed) reweighting is identical to the distribution of snapshots from projective measurements.

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A numerical method is presented for reproducing fermionic quantum gas microscope experiments in equilibrium. By employing nested componentwise direct of fermion pseudo-density matrices, as they arise naturally in determinantal quantum Monte Carlo (QMC) simulations, a stream of pseudo-snapshots of occupation numbers on large systems can be produced. There is a sign even when the conventional determinantal QMC algorithm can be made sign-problem free, and every pseudo-snapshot comes with a sign and a reweighting factor. Nonetheless, this sampling sign problem turns out to be weak and manageable in a large, relevant parameter regime. The method allows to compute arbitrary distribution functions in Fock space and, from a practical point of view, facilitates the computation of complicated conditional correlation functions.
A numerical method is presented for reproducing fermionic quantum gas microscope experiments in equilibrium. By employing nested componentwise direct sampling of fermion pseudodensity matrices, as they arise naturally in determinantal quantum Monte Carlo (QMC) simulations, a stream of pseudosnapshots of occupation numbers on large systems can be produced. There is a sign problem even when the conventional determinantal QMC algorithm can be made sign-problem free, and every pseudosnapshot comes with a sign and a reweighting factor. Nonetheless, this ``sampling sign problem'' turns out to be weak and manageable in a large, relevant parameter regime. The method allows one to compute distribution functions of arbitrary quantities defined in occupation number space and, from a practical point of view, facilitates the computation of complicated conditional correlation functions. While the projective measurements in quantum gas microscope experiments achieve direct sampling of occupation number states from the density matrix, the presented numerical method requires a Markov chain as an intermediate step and thus achieves only indirect sampling, but the full distribution of pseudosnapshots after (signed) reweighting is identical to the distribution of snapshots from projective measurements.
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.
We present a finite-temperature canonical-ensemble determinant quantum Monte Carlo algorithm that enforces an exact fermion number and enables numerically stable simulations of correlated lattice fermions. We propose a stabilized QR update that reduces the computational complexity from standard cubic scaling O(βN3)O(βN^3)O(βN3) to linear scaling O(βNNe2)O(βN N_e^2)O(βNNe2​) with respect to the system size NNN, where NeN_eNe​ is the particle number. This yields a dramatic speedup in dilute regimes (Ne≪NN_e \ll NNe​≪N), opening unbiased access to large-scale simulations of strongly correlated low-density phases. We validate the method on the dilute Fermi gas with onsite Hubbard interactions, observing the suppression of the fermion sign problem in the dilute limit. Furthermore, we apply this approach to a one-dimensional flat-band system, where the canonical ensemble allows for precise control over filling. We reveal a ferromagnetic instability at low temperatures in the half-filling regime. Our linear-scaling approach provides a powerful tool for investigating emergent phenomena in dilute quantum matter.
In the absence of a fermion sign problem, auxiliary-field (or determinantal) quantum Monte Carlo (DQMC) approaches have long been the numerical method of choice for unbiased, large-scale simulations of interacting many-fermion systems. More recently, the conceptual scope of this approach has been expanded by introducing ingenious schemes to compute entanglement entropies within its framework. On a practical level, these approaches, however, suffer from a variety of numerical instabilities that have largely impeded their applicability. Here we report on a number of algorithmic advances to overcome many of these numerical instabilities and significantly improve the calculation of entanglement measures in the zero-temperature projective DQMC approach, ultimately allowing us to reach similar system sizes as for the computation of conventional observables. We demonstrate the applicability of this improved DQMC approach by providing an entanglement perspective on the quantum phase transition from a magnetically ordered Mott insulator to a band insulator in the bilayer square lattice Hubbard model at half filling.
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.
Abstract We have developed a strong-coupling perturbation scheme for a general doped Hubbard model around a particle-hole-symmetric reference system, which is free from the fermionic sign problem. Our approach is based on the lattice determinantal Quantum Monte Carlo (QMC) method in both continuous and discrete time versions for large periodic clusters in a fermionic bath. By considering the first-order perturbation in the shift of the chemical potential and the second-neighbor hopping, we are able to obtain an accurate electronic spectral function for a range of parameters that correspond to optimally doped cuprate systems at temperatures of up to T = 0.1 t , which are challenging to access using straightforward lattice QMC calculations. We also discuss the formation of the pseudogap and the nodal-antinodal dichotomy for a doped Hubbard system with the interaction parameter U equal to the bandwidth and the optimal value of the next-nearest-neighbor hopping parameter t′{t}^{{\prime} }t′ t ′ for high-temperature superconducting cuprates.