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arXiv:1402.3585 · Computer Physics Communications

Stabilizing canonical-ensemble calculations in the auxiliary-field Monte Carlo method

C. N. Gilbreth, Y. Alhassid

Published Sep 16, 2014• 12 citations
arXivHTMLPDF
DOI
10.1016/j.cpc.2014.09.002

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We apply the auxiliary-field Monte Carlo approach to the nuclear shell model in the 1s-0d configuration space. The Hamiltonian was chosen to have isovector pairing and isoscalar multipole-multipole interactions, and the calculations were performed within the fixed-particle, canonical ensemble. The results demonstrate the feasibility of the method for N\ensuremath{\ne}Z even-even and odd-odd N=Z nuclei. In particular, static observables for even-even Ne isotopes and 22Na^{22}\mathrm{Na}22Na compare well with results obtained from exact diagonalization of the Hamiltonian. Response functions are presented for 22Ne^{22}\mathrm{Ne}22Ne and compared with exact results, and the viability of cranked calculations for N\ensuremath{\ne}Z even-even nuclei is addressed. We present methods for computing observables in the canonical ensemble using Fourier extraction, and for determining the nucelar shape.
Finite temperature auxiliary field-based quantum Monte Carlo methods, including determinant quantum Monte Carlo and Auxiliary Field Quantum Monte Carlo (AFQMC), have historically assumed pivotal roles in the investigation of the finite temperature phase diagrams of a wide variety of multidimensional lattice models and materials. Despite their utility, however, these techniques are typically formulated in the grand canonical ensemble, which makes them difficult to apply to condensates such as superfluids and difficult to benchmark against alternative methods that are formulated in the canonical ensemble. Working in the grand canonical ensemble is furthermore accompanied by the increased overhead associated with having to determine the chemical potentials that produce desired fillings. Given this backdrop, in this work, we present a new recursive approach for performing AFQMC simulations in the canonical ensemble that does not require knowledge of chemical potentials. To derive this approach, we exploit the convenient fact that AFQMC solves the many-body problem by decoupling many-body propagators into integrals over one-body problems to which non-interacting theories can be applied. We benchmark the accuracy of our technique on illustrative Bose and Fermi-Hubbard models and demonstrate that it can converge more quickly to the ground state than grand canonical AFQMC simulations. We believe that our novel use of HS-transformed operators to implement algorithms originally derived for non-interacting systems will motivate the development of a variety of other methods and anticipate that our technique will enable direct performance comparisons against other many-body approaches formulated in the canonical ensemble.