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Register a new userReduction of the sign problem near $T=0$ in quantum Monte Carlo simulations
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Building on a recent investigation of the Shastry-Sutherland model [S. Wessel et al., Phys. Rev. B 98, 174432 (2018)], we develop a general strategy to eliminate the Monte Carlo sign problem near the zero temperature limit in frustrated quantum spin models. If the Hamiltonian of interest and the sign-problem-free Hamiltonian---obtained by making all off-diagonal elements negative in a given basis---have the same ground state and this state is a member of the computational basis, then the average sign returns to one as the temperature goes to zero. We illustrate this technique by studying the triangular and kagome lattice Heisenberg antiferrromagnet in a magnetic field above saturation, as well as the Heisenberg antiferromagnet on a modified Husimi cactus in the dimer basis. We also provide detailed appendices on using linear programming techniques to automatically generate efficient directed loop updates in quantum Monte Carlo simulations.
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We present a strategy to alleviate the sign problem in continuous-time quantum Monte Carlo (CTQMC) simulations of the dynamical-mean-field-theory (DMFT) equations for the spin-orbit-coupled multiorbital Hubbard model. We first identify the combinations of rotationally invariant Hund coupling terms present in the relativistic basis which lead to a severe sign problem. Exploiting the fact that the average sign in CTQMC depends on the choice of single-particle basis, we propose a bonding-antibonding basis $V_{j3/2mathrm{BA}}$ which shows an improved average sign compared to the widely used relativistic basis for most parameter sets investigated. We then generalize this procedure by introducing a stochastic optimization algorithm that exploits the space of single-particle bases and show that $V_{j3/2mathrm{BA}}$ is very close to optimal within the parameter space investigated. Our findings enable more efficient DMFT simulations of materials with strong spin-orbit coupling.
Exciton-polaron formation in one-dimensional lattice models with short or long-range carrier-phonon interaction is studied by quantum Monte Carlo simulations. Depending on the relative sign of electron and hole-phonon coupling, the exciton-polaron size increases or decreases with increasing interaction strength. Quantum phonon fluctuations determine the (exciton-)polaron size and yield translation-invariant states at all finite couplings.
According to Landau criterion, a phase transition should be first order when cubic terms of order parameters are allowed in its effective Ginzburg-Landau free energy. Recently, it was shown by renormalization group (RG) analysis that continuous transition can happen at putatively first-order $Z_3$ transitions in 2D Dirac semimetals and such non-Landau phase transitions were dubbed fermion-induced quantum critical points (FIQCP) [Li et al., Nature Communications 8, 314 (2017)]. The RG analysis, controlled by the 1/$N$ expansion with $N$ the number of flavors of four-component Dirac fermions, shows that FIQCP occurs for $Ngeq N_c$. Previous QMC simulations of a microscopic model of SU($N$) fermions on the honeycomb lattice showed that FIQCP occurs at the transition between Dirac semimetals and Kekule-VBS for $Ngeq 2$. However, precise value of the lower bound $N_c$ has not been established. Especially, the case of $N=1$ has not been explored by studying microscopic models so far. Here, by introducing a generalized SU($N$) fermion model with $N=1$ (namely spinless fermions on the honeycomb lattice), we perform large-scale sign-problem-free Majorana quantum Monte Carlo simulations and find convincing evidence of FIQCP for $N=1$. Consequently, our results suggest that FIQCP can occur in 2D Dirac semimetals for all positive integers $Ngeq 1$.
The negative sign problem in quantum Monte Carlo (QMC) simulations of cluster impurity problems is the major bottleneck in cluster dynamical mean field calculations. In this paper we systematically investigate the dependence of the sign problem on the single-particle basis. We explore both the hybridization-expansion and the interaction-expansion variants of continuous-time QMC for three-site and four-site impurity models with baths that are diagonal in the orbital degrees of freedom. We find that the sign problem in these models can be substantially reduced by using a non-trivial single-particle basis. Such bases can be generated by diagonalizing a subset of the intracluster hoppings.
We present a practical analysis of the fermion sign problem in fermionic path integral Monte Carlo (PIMC) simulations in the grand-canonical ensemble (GCE). As a representative model system, we consider electrons in a $2D$ harmonic trap. We find that the sign problem in the GCE is even more severe than in the canonical ensemble at the same conditions, which, in general, makes the latter the preferred option. Despite these difficulties, we show that fermionic PIMC simulations in the GCE are still feasible in many cases, which potentially gives access to important quantities like the compressiblity or the Matsubara Greens function. This has important implications for contemporary fields of research such as warm dense matter, ultracold atoms, and electrons in quantum dots.
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