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arXiv:1706.02975 · Physical review. B./Physical review. B

Quantum Monte Carlo solution of the dynamical mean field equations in real time

Qiaoyuan Dong, Igor S. Krivenko, Joseph Kleinhenz, Andrey E. Antipov, Guy Cohen, Emanuel Gull

Published Oct 17, 2017• 38 citations
arXivHTMLPDF

Abstract

We present real-time inchworm quantum Monte Carlo results for single-site dynamical mean field theory on an infinite coordination number Bethe lattice. Our numerically exact results are obtained on the L-shaped Keldysh contour and, being evaluated in real time, avoid the analytic continuation issues typically encountered in Monte Carlo calculations. Our results show that inchworm Monte Carlo methods have now reached a state where they can be used as dynamical mean field impurity solvers and the dynamical sign problem can be overcome. As nonequilibrium problems can be simulated at the same cost, we envisage the main use of these methods as dynamical mean field solvers for time-dependent problems far from equilibrium.

DOI
10.1103/physrevb.96.155126

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We present real-time inchworm quantum Monte Carlo results for single-site dynamical mean field theory on an infinite coordination number Bethe lattice. Our numerically exact results are obtained on the L-shaped Keldysh contour and, being evaluated in real time, avoid the analytic continuation issues typically encountered in Monte Carlo calculations. Our results show that inchworm Monte Carlo methods have now reached a state where they can be used as dynamical mean field impurity solvers and the dynamical sign problem can be overcome. As nonequilibrium problems can be simulated at the same cost, we envisage the main use of these methods as dynamical mean field solvers for time-dependent problems far from equilibrium.
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A precise dynamical characterization of quantum impurity models with multiple interacting orbitals is challenging. In quantum Monte Carlo methods, this is embodied by sign problems. A dynamical sign problem makes it exponentially difficult to simulate long times. A multi-orbital sign problem generally results in a prohibitive computational cost for systems with multiple impurity degrees of freedom even in static equilibrium calculations. Here, we present a numerically exact inchworm method that simultaneously alleviates both sign problems, enabling simulation of multi-orbital systems directly in the equilibrium or nonequilibrium steady-state. The method combines ideas from the recently developed steady-state inchworm Monte Carlo framework [Erpenbeck et al., Phys. Rev. Lett. 130, 186301 (2023)] with other ideas from the equilibrium multi-orbital inchworm algorithm [Eidelstein et al., Phys. Rev. Lett. 124, 206405 (2020)]. We verify our method by comparison with analytical limits and numerical results from previous methods.
We generalize the recently developed inchworm quantum Monte Carlo method to the full Keldysh contour with forward, backward, and equilibrium branches to describe the dynamics of strongly correlated impurity problems with time-dependent parameters. We introduce a method to compute Green's functions, spectral functions, and currents for inchworm Monte Carlo and show how systematic error assessments in real time can be obtained. We then illustrate the capabilities of the algorithm with a study of the behavior of quantum impurities after an instantaneous voltage quench from a thermal equilibrium state.
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Current nonequilibrium Monte Carlo methods suffer from a dynamical sign problem that makes simulating real-time dynamics for long times exponentially hard. We propose a new "inchworm algorithm," based on iteratively reusing information obtained in previous steps to extend the propagation to longer times. The algorithm largely overcomes the dynamical sign problem, changing the scaling from exponential to quadratic. We use the method to solve the Anderson impurity model in the Kondo and mixed valence regimes, obtaining results both for quenches and for spin dynamics in the presence of an oscillatory magnetic field.