Mingpu Qin

Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms

Numerical results for ground-state and excited-state properties (energies, double occupancies, and Matsubara-axis self-energies) of the single-orbital Hubbard model on a two-dimensional square lattice are presented, in order to provide an assessment of our ability to compute accurate results in the thermodynamic limit. Many methods are employed, including auxiliary-field quantum Monte Carlo, bare and bold-line diagrammatic Monte Carlo, method of dual fermions, density matrix embedding theory, density matrix renormalization group, dynamical cluster approximation, diffusion Monte Carlo within a fixed-node approximation, unrestricted coupled cluster theory, and multireference projected Hartree-Fock methods. Comparison of results obtained by different methods allows for the identification of uncertainties and systematic errors. The importance of extrapolation to converged thermodynamic-limit values is emphasized. Cases where agreement between different methods is obtained establish benchmark results that may be useful in the validation of new approaches and the improvement of existing methods.

Stripe order in the underdoped region of the two-dimensional Hubbard model

Numerics converging on stripes The Hubbard model (HM) describes the behavior of interacting particles on a lattice where the particles can hop from one lattice site to the next. Although it appears simple, solving the HM when the interactions are repulsive, the particles are fermions, and the temperature is low—all of which applies in the case of correlated electron systems—is computationally challenging. Two groups have tackled this important problem. Huang et al. studied a three-band version of the HM at finite temperature, whereas Zheng et al. used five complementary numerical methods that kept each other in check to discern the ground state of the HM. Both groups found evidence for stripes, or one-dimensional charge and/or spin density modulations. Science, this issue p. 1161, p. 1155 Multiple numerical methods are used to study the ground-state and finite-temperature solutions of the Hubbard model. Competing inhomogeneous orders are a central feature of correlated electron materials, including the high-temperature superconductors. The two-dimensional Hubbard model serves as the canonical microscopic physical model for such systems. Multiple orders have been proposed in the underdoped part of the phase diagram, which corresponds to a regime of maximum numerical difficulty. By combining the latest numerical methods in exhaustive simulations, we uncover the ordering in the underdoped ground state. We find a stripe order that has a highly compressible wavelength on an energy scale of a few kelvin, with wavelength fluctuations coupled to pairing order. The favored filled stripe order is different from that seen in real materials. Our results demonstrate the power of modern numerical methods to solve microscopic models, even in challenging settings.

Computation of dynamical correlation functions for many-fermion systems with auxiliary-field quantum Monte Carlo

We address the calculation of dynamical correlation functions for many fermion systems at zero temperature, using the auxiliary-field quantum Monte Carlo method. The two-dimensional Hubbard hamiltonian is used as a model system. Although most of the calculations performed here are for cases where the sign problem is absent, the discussions are kept general for applications to physical problems when the sign problem does arise. We study the use of twisted boundary conditions to improve the extrapolation of the results to the thermodynamic limit. A strategy is proposed to drastically reduce finite size effects relying on a minimization among the twist angles. This approach is demonstrated by computing the charge gap at half-filling. We obtain accurate results showing the scaling of the gap with the interaction strength

Coupling quantum Monte Carlo and independent-particle calculations: Self-consistent constraint for the sign problem based on the density or the density matrix

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Benchmark study of the two-dimensional Hubbard model with auxiliary-field quantum Monte Carlo method

, connecting to the scaling of the unrestricted Hartree-Fock method at small

Visualizing the BEC-BCS crossover in a two-dimensional Fermi gas: Pairing gaps and dynamical response functions from ab initio computations

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Numerical results on the short-range spin correlation functions in the ground state of the two-dimensional Hubbard model

and Bethe Ansatz exact result in one dimension at large

Response Functions for the Two-Dimensional Ultracold Fermi Gas: Dynamical BCS Theory and Beyond

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d-wave pairing versus stripe order in the two-dimensional Hubbard model

. A new algorithm is then proposed to compute dynamical Green functions and correlation functions which explicitly varies the number of particles during the random walks in the manifold of Slater determinants. In dilute systems, such as ultracold Fermi gases, this algorithm enables calculations with much more favorable complexity, with computational cost proportional to basis size or the number of lattice sites.

Coupling quantum Monte Carlo and independent-particle calculations: self-consistent constraint for the sign problem based on density or density matrix

Quantum Monte Carlo (QMC) methods are one of the most important tools for studying interacting quantum many-body systems. The vast majority of QMC calculations in interacting fermion systems require a constraint to control the sign problem. The constraint involves an input trial wave function which restricts the random walks. We introduce a systematically improvable constraint which relies on the fundamental role of the density or one-body density matrix. An independent-particle calculation is coupled to an auxiliary-field QMC calculation. The independent-particle solution is used as the constraint in QMC, which then produces the input density or density matrix for the next iteration. The constraint is optimized by the self-consistency between the many-body and independent-particle calculations. The approach is demonstrated in the two-dimensional Hubbard model by accurately determining the ground state when collective modes separated by tiny energy scales are present in the magnetic and charge correlations. Our approach also provides an ab initio way to predict effective interaction parameters for independent-particle calculations.