Hybridization expansion Monte Carlo simulation of multi-orbital quantum impurity problems: matrix product formalism and improved sampling

DOI10.1088/1742-5468/2014/06/P06012MaRDI QIDQ3301975zbMATHWikidataFDO

Authors Hiroshi Shinaoka, Michele Dolfi, Matthias Troyer, Philipp Werner

Publication date 11 August 2020

Published in Journal of Statistical Mechanics: Theory and Experiment (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1404.1259

Mathematics Subject Classification ID

Monte Carlo methods (65C05) Stochastic analysis in statistical mechanics (82M60)

Abstract: We explore two complementary modifications of the hybridization-expansion continuous-time Monte Carlo method, aiming at large multi-orbital quantum impurity problems. One idea is to compute the imaginary-time propagation using a matrix product states representation. We show that bond dimensions considerably smaller than the dimension of the Hilbert space are sufficient to obtain accurate results, and that this approach scales polynomially, rather than exponentially with the number of orbitals. Based on scaling analyses, we conclude that a matrix product state implementation will outperform the exact-diagonalization based method for quantum impurity problems with more than 12 orbitals. The second idea is an improved Monte Carlo sampling scheme which is applicable to all variants of the hybridization expansion method. We show that this so-called sliding window sampling scheme speeds up the simulation by at least an order of magnitude for a broad range of model parameters, with the largest improvements at low temperature.

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Cites work

• The density-matrix renormalization group in the age of matrix product states

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(9)

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