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arXiv:1801.00127 · Physical review. B./Physical review. B

Elective-momentum ultrasize quantum Monte Carlo method

Zi Hong Liu, Xiao Yan Xu, Yang Qi, Kai Sun, Zi Yang Meng

Published Feb 11, 2019• 19 citations
arXivHTMLPDF

Abstract

One bottleneck of quantum Monte Carlo (QMC) simulation of strongly correlated electron systems lies at the scaling relation of computational complexity with respect to the system sizes. For generic lattice models of interacting fermions, the best methodology at hand still scales with $\ensuremath{\beta}{N}^{3}$ where $\ensuremath{\beta}$ is the inverse temperature and $N$ is the system size. Such scaling behavior has greatly hampered the accessibility of the universal infrared (IR) physics of many interesting correlated electron models at (2+1)D, let alone (3+1)D. To reduce the computational complexity, we develop a new QMC method with inhomogeneous momentum-space mesh, dubbed elective-momentum ultrasize quantum Monte Carlo (EQMC) method. Instead of treating all fermionic excitations on an equal footing as in conventional QMC methods, by converting the fermion determinant into the momentum space, our method focuses on fermion modes that are directly associated with low-energy (IR) physics in the vicinity of the so-called hot spots, while other fermion modes irrelevant for universal properties are ignored. As shown in the paper, for any cutoff-independent quantities, e.g., scaling exponents, this method can achieve the same level of accuracy with orders of magnitude increase in computational efficiency. We demonstrate this method with a model of antiferromagnetic itinerant quantum critical point, realized via coupling itinerant fermions with a frustrated transverse-field Ising model on a triangle lattice. The system size of $48\ifmmode\times\else\texttimes\fi{}48\ifmmode\times\else\texttimes\fi{}32$ ($L\ifmmode\times\else\texttimes\fi{}L\ifmmode\times\else\texttimes\fi{}\ensuremath{\beta}$, almost 3 times of previous investigations) are comfortably accessed with EQMC. With much larger system sizes, the scaling exponents are unveiled with unprecedentedly high accuracy, and this result sheds new light on the open debate about the nature and the universality class of itinerant quantum critical points.

DOI
10.1103/physrevb.99.085114

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One bottleneck of quantum Monte Carlo (QMC) simulation of strongly correlated electron systems lies at the scaling relation of computational complexity with respect to the system sizes. For generic lattice models of interacting fermions, the best methodology at hand still scales with \ensuremathβN3\ensuremath{\beta}{N}^{3}\ensuremathβN3 where \ensuremathβ\ensuremath{\beta}\ensuremathβ is the inverse temperature and NNN is the system size. Such scaling behavior has greatly hampered the accessibility of the universal infrared (IR) physics of many interesting correlated electron models at (2+1)D, let alone (3+1)D. To reduce the computational complexity, we develop a new QMC method with inhomogeneous momentum-space mesh, dubbed elective-momentum ultrasize quantum Monte Carlo (EQMC) method. Instead of treating all fermionic excitations on an equal footing as in conventional QMC methods, by converting the fermion determinant into the momentum space, our method focuses on fermion modes that are directly associated with low-energy (IR) physics in the vicinity of the so-called hot spots, while other fermion modes irrelevant for universal properties are ignored. As shown in the paper, for any cutoff-independent quantities, e.g., scaling exponents, this method can achieve the same level of accuracy with orders of magnitude increase in computational efficiency. We demonstrate this method with a model of antiferromagnetic itinerant quantum critical point, realized via coupling itinerant fermions with a frustrated transverse-field Ising model on a triangle lattice. The system size of 48\ifmmode×\else\texttimes\fi48\ifmmode×\else\texttimes\fi3248\ifmmode\times\else\texttimes\fi{}48\ifmmode\times\else\texttimes\fi{}3248\ifmmode×\else\texttimes\fi48\ifmmode×\else\texttimes\fi32 (L\ifmmode×\else\texttimes\fiL\ifmmode×\else\texttimes\fi\ensuremathβL\ifmmode\times\else\texttimes\fi{}L\ifmmode\times\else\texttimes\fi{}\ensuremath{\beta}L\ifmmode×\else\texttimes\fiL\ifmmode×\else\texttimes\fi\ensuremathβ, almost 3 times of previous investigations) are comfortably accessed with EQMC. With much larger system sizes, the scaling exponents are unveiled with unprecedentedly high accuracy, and this result sheds new light on the open debate about the nature and the universality class of itinerant quantum critical points.
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.
Metallic quantum criticality is among the central themes in the understanding of correlated electronic systems, and converging results between analytical and numerical approaches are still under review. In this work, we develop a state-of-the-art large-scale quantum Monte Carlo simulation technique and systematically investigate the itinerant quantum critical point on a 2D square lattice with antiferromagnetic spin fluctuations at wavevector [Formula: see text]-a problem that resembles the Fermi surface setup and low-energy antiferromagnetic fluctuations in high-Tc cuprates and other critical metals, which might be relevant to their non-Fermi-liquid behaviors. System sizes of [Formula: see text] ([Formula: see text]) are comfortably accessed, and the quantum critical scaling behaviors are revealed with unprecedented high precision. We found that the antiferromagnetic spin fluctuations introduce effective interactions among fermions and the fermions in return render the bare bosonic critical point into a different universality, different from both the bare Ising universality class and the Hertz-Mills-Moriya RPA prediction. At the quantum critical point, a finite anomalous dimension [Formula: see text] is observed in the bosonic propagator, and fermions at hotspots evolve into a non-Fermi liquid. In the antiferromagnetically ordered metallic phase, fermion pockets are observed as the energy gap opens up at the hotspots. These results bridge the recent theoretical and numerical developments in metallic quantum criticality and can serve as the stepping stone toward final understanding of the 2D correlated fermions interacting with gapless critical excitations.
Electronic structure quantum Monte Carlo Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. The QMC approaches combine analytical insights with stochastic computational techniques for efficient solution of several classes of important many-body problems such as the stationary Schrödinger equation. QMC methods of various flavors have been applied to a great variety of systems spanning continuous and lattice quantum models, molecular and condensed systems, BEC-BCS ultracold condensates, nuclei, etc. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion Hamiltonians. Some of the key QMC achievements include direct treatment of electron correlation, accuracy in predicting energy differences and favorable scaling in the system size. Calculations of atoms, molecules, clusters and solids have demonstrated QMC applicability to real systems with hundreds of electrons while providing 90-95% of the correlation energy and energy differences typically within a few percent of experiments. Advances in accuracy beyond these limits are hampered by the so-called fixed-node approximation which is used to circumvent the notorious fermion sign problem. Many-body nodes of fermion states and their properties have therefore become one of the important topics for further progress in predictive power and efficiency of QMC calculations. Some of our recent results on the wave function nodes and related nodal domain topologies will be briefly reviewed. This includes analysis of few-electron systems and descriptions of exact and approximate nodes using transformations and projections of the highly-dimensional nodal hypersurfaces into the 3D space. Studies of fermion nodes offer new insights into topological properties of eigenstates such as explicit demonstrations that generic fermionic ground states exhibit the minimal number of two nodal domains. Recently proposed trial wave functions based on Pfaffians with pairing orbitals are presented and their nodal properties are tested in calculations of first row atoms and molecules. Finally, backflow "dressed" coordinates are introduced as another possibility for capturing correlation effects and for decreasing the fixed-node bias.
A key component of the phase diagram of many iron-based superconductors and electron-doped cuprates is believed to be a quantum critical point (QCP), delineating the onset of antiferromagnetic spin-density wave order in a quasi-two-dimensional metal. The universality class of this QCP is believed to play a fundamental role in the description of the proximate non-Fermi liquid behavior and superconducting phase. A minimal model for this transition is the O(3) spin-fermion model. Despite many efforts, a definitive characterization of its universal properties is still lacking. Here, we numerically study the O(3) spin-fermion model and extract the scaling exponents and functional form of the static and zero-momentum dynamical spin susceptibility. We do this using a Hybrid Monte Carlo (HMC) algorithm with a novel auto-tuning procedure, which allows us to study unprecedentedly large systems of 80 × 80 sites. We find a strong violation of the Hertz-Millis form, contrary to all previous numerical results. Furthermore, the form that we do observe provides good evidence that the universal scaling is actually governed by the analytically tractable fixed point discovered near perfect "hot-spot'" nesting, even for a larger nesting window. Our predictions can be directly tested with neutron scattering. Additionally, the HMC method we introduce is generic and can be used to study other fermionic models of quantum criticality, where there is a strong need to simulate large systems.
Determinant Quantum Monte Carlo (DQMC) provides numerically exact solutions for strongly correlated fermionic systems but faces significant computational challenges with increasing system size. While submatrix updates were originally developed for Hirsch-Fye QMC with onsite interactions at finite temperatures, their comprehensive application in DQMC has remained unexplored despite noted algorithmic similarities. We present the first comprehensive application of submatrix updates in DQMC, significantly extending beyond the original scope by enabling simulations with extended interactions and at zero temperature. Building upon conventional fast updates and delay updates, our generalized implementation achieves an order-of-magnitude improvement in computational efficiency, enabling simulations of the half-filled Hubbard model on lattices up to 8,000 sites - a scale previously challenging with standard DQMC implementations. This enhanced computational capability allows us to accurately determine the finite-temperature phase diagram of the 3D Hubbard model at half-filling. Our findings not only shed light on the phase transitions within these complex systems but also pave the way for more effective simulations of strongly correlated electrons, potentially guiding experimental efforts in cold atom simulations of the 3D Hubbard model.
The entanglement entropy probing novel phases and phase transitions numerically via quantum Monte Carlo has made great achievements in large-scale interacting spin/boson systems. In contrast, the numerical exploration in interacting fermion systems is rare, even though fermion systems attract more attentions in condensed matter. The fundamental restrictions is that the computational cost of fermion quantum Monte Carlo (∼βN3\sim βN^3∼βN3) is much higher than that of spin/boson (∼βN\sim βN∼βN). Here, NNN is the total number of sites and βββ is the inverse temperature or projection length. To tackle this problem, we propose a fermionic quantum Monte Carlo algorithm based on the incremental technique along physical parameters, which greatly improves the efficiency of extracting entanglement entropy. We benchmark the developed algorithm by calculating the scaling behavior of the entanglement entropy in a two-dimensional square lattice Hubbard model. The obtained phase diagram including Fermi surface and Goldstone modes validates the correctness of the algorithm. Remarkably, our method shows the high-efficiency with respect to the existing algorithms, while keeping the high computation precision. We proceed to apply this algorithm to explore the scaling behavior of the entanglement entropy and particularly its derivative at Gross-Neveu criticality. Our results elucidate that such critical behavior can be quantified by the correlation length exponent.