3,609 research outputs found

    QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo

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    We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing accuracy. Advances in real space methods include techniques for accurate computation of band gaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods including GW and density functional based techniques. To provide an improved foundation for these calculations we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK

    Pinning the order: the nature of quantum criticality in the Hubbard model on honeycomb lattice

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    In numerical simulations, spontaneously broken symmetry is often detected by computing two-point correlation functions of the appropriate local order parameter. This approach, however, computes the square of the local order parameter, and so when it is {\it small}, very large system sizes at high precisions are required to obtain reliable results. Alternatively, one can pin the order by introducing a local symmetry breaking field, and then measure the induced local order parameter infinitely far from the pinning center. The method is tested here at length for the Hubbard model on honeycomb lattice, within the realm of the projective auxiliary field quantum Monte Carlo algorithm. With our enhanced resolution we find a direct and continuous quantum phase transition between the semi-metallic and the insulating antiferromagnetic states with increase of the interaction. The single particle gap in units of the Hubbard UU tracks the staggered magnetization. An excellent data collapse is obtained by finite size scaling, with the values of the critical exponents in accord with the Gross-Neveu universality class of the transition.Comment: 7 pages, 6 figures, Published versio

    Monte Carlo simulations of the directional-ordering transition in the two-dimensional classical and quantum compass model

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    A comprehensive study of the two-dimensional (2D) compass model on the square lattice is performed for classical and quantum spin degrees of freedom using Monte Carlo and quantum Monte Carlo methods. We employ state-of-the-art implementations using Metropolis, stochastic series expansion and parallel tempering techniques to obtain the critical ordering temperatures and critical exponents. In a pre-investigation we reconsider the classical compass model where we study and contrast the finite-size scaling behavior of ordinary periodic boundary conditions against annealed boundary conditions. It is shown that periodic boundary conditions suffer from extreme finite-size effects which might be caused by closed loop excitations on the torus. These excitations also appear to have severe effects on the Binder parameter. On this footing we report on a systematic Monte Carlo study of the quantum compass model. Our numerical results are at odds with recent literature on the subject which we trace back to neglecting the strong finite-size effects on periodic lattices. The critical temperatures are obtained as Tc=0.1464(2)JT_\mathrm{c}=0.1464(2)J and Tc=0.055(1)JT_\mathrm{c}=0.055(1)J for the classical and quantum version, respectively, and our data support a transition in the 2D Ising universality class for both cases.Comment: 8 pages, 7 figures, differs slightly from published versio

    Stochastic linear scaling for metals and non metals

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    Total energy electronic structure calculations, based on density functional theory or on the more empirical tight binding approach, are generally believed to scale as the cube of the number of electrons. By using the localisaton property of the high temperature density matrix we present exact deterministic algorithms that scale linearly in one dimension and quadratically in all others. We also introduce a stochastic algorithm that scales linearly with system size. These results hold for metallic and non metallic systems and are substantiated by numerical calculations on model systems.Comment: 9 pages, 2 figure

    Excitation spectra and correlation functions of quantum Su-Schrieffer-Heeger models

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    We study one-dimensional Su-Schrieffer-Heeger (SSH) models with quantum phonons using a continuous-time quantum Monte Carlo method. Within statistical errors, we obtain identical results for the SSH model with acoustic phonons, and a related model with a coupling to an optical bond phonon mode. Based on this agreement, we first study the Peierls metal-insulator transition of the spinless SSH model, and relate it to the Kosterlitz-Thouless transition of a spinless Luttinger liquid. In the Peierls phase, the spectral functions reveal the single-particle and charge gap, and a central peak related to long-range order. For the spinful SSH model, which has a dimerized ground state for any nonzero coupling, we reveal a symmetry-related degeneracy of spin and charge excitations, and the expected spin and charge gaps as well as a central peak. Finally, we study the SSH-UVUV model with electron-phonon and electron-electron interaction. We observe a Mott phase with critical spin and bond correlations at weak electron-phonon coupling, and a Peierls phase with gapped spin excitations at strong coupling. We relate our findings to the extended Hubbard model, and discuss the physical origin of the agreement between optical and acoustic phonons.Comment: 12 pages, 13 figure
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