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Bulletin of the American Physical Society

Towards QMC benchmarks for large scale dispersive interactions

Jonathan L. DuBois, Randolph Q. Hood, Sébastien Hamel, Eric R. Schwegler

Published Mar 12, 2008• 0 citations
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We perform large-scale quantum Monte Carlo (QMC) simulations for strongly interacting bosons in a two-dimensional optical lattice trap and confirm an excellent agreement with the benchmarking in situ density measurements by the Chicago group [N. Gemelke et al., Nature (London) 460, 995 (2009)]. We further present a general finite-temperature phase diagram for both the uniform and the trapped systems, demonstrating how the universal scaling properties near the superfluid-to-Mott insulator transition can be observed from the in situ density profile. The characteristic temperature to find such quantum criticality is estimated to be of the order of the single-particle bandwidth, which should be achievable in the present experiments. Finally, we examine the validity regime of the local fluctuation-dissipation theorem, which can be a used as a thermometry in the strongly interacting regime.
We report results of large-scale quantum Monte Carlo (QMC) simulations of graphene. Using cutting-edge algorithmic improvements, we are able to consider spatial volumes, corresponding to 20808 electrons, that allow us to access energy scales of direct relevance to experiments. Using constrained random phase approximation (cRPA) estimates of short-ranged interactions combined with a Coulomb tail, we are able to successfully confront numerical and experimental estimates of the Fermi velocity renormalization, thus fixing the parameters of microscopic Hamiltonian to exactly reproduce the experimental data. Subsequent comparison of the QMC results with perturbation theory not only show the non-Fermi liquid character of graphene, but also prove the importance of lattice-scale physics and higher-order perturbative corrections beyond RPA for the quantitative description of the experimental data for the Fermi velocity renormalization in suspended graphene. The same Monte Carlo technique is subsequently employed to investigate electrical transport by computing the renormalization of the optical conductivity in freestanding graphene. The large lattice sizes and low temperatures accessible in our QMC simulations enable a clear resolution of the Dirac plateau in the spectral function, even in the presence of interactions. We demonstrate that, despite the strong renormalization of the single-particle dispersion, the optical conductivity remains essentially constant, in agreement with current experimental observations. This finding points toward the possibility of extending the theorem on the absence of optical conductivity renormalization for the Hubbard model on the hexagonal lattice to the case of long-range interactions.
The stochastic series expansion (SSE) method is a quantum Monte Carlo (QMC) technique working directly in the imaginary time continuum and thus avoiding "Trotter discretization" errors. Using a nonlocal "operator-loop update," it allows one to treat large quantum mechanical systems of many thousand sites. In this paper we first give a comprehensive review on SSE and present benchmark calculations of SSE scaling behavior with system size and inverse temperature, and compare it to the loop algorithm, whose scaling is known to be one of the best of all QMC methods. Finally we introduce an efficient algorithm to measure Green's functions and thus dynamical properties within SSE.