We derive the equations for calculating the high-frequency asymptotics of the local two-particle vertex function for a multi-orbital impurity model. These relate the asymptotics for a general local interaction to equal-time two-particle Greens functions, which we sample using continuous-time quantum Monte Carlo simulations with a worm algorithm. As specific examples we study the single-orbital Hubbard model and the three $t_{2g}$ orbitals of SrVO$_3$ within dynamical mean field theory (DMFT). We demonstrate how the knowledge of the high-frequency asymptotics reduces the statistical uncertainties of the vertex and further eliminates finite box size effects. The proposed method benefits the calculation of non-local susceptibilities in DMFT and diagrammatic extensions of DMFT.
We derive equations of motion for Greens functions of the multi-orbital Anderson impurity model by differentiating symmetrically with respect to all time arguments. The resulting equations relate the one- and two-particle Greens function to correlators of up to six particles at four times. As an application we consider continuous-time quantum Monte Carlo simulations in the hybridization expansion, which hitherto suffered from notoriously high noise levels at large Matsubara frequencies. Employing the derived symmetric improved estimators overcomes this problem.
We present a continuous-time Monte Carlo method for quantum impurity models, which combines a weak-coupling expansion with an auxiliary-field decomposition. The method is considerably more efficient than Hirsch-Fye and free of time discretization errors, and is particularly useful as impurity solver in large cluster dynamical mean field theory (DMFT) calculations.
We describe an open-source implementation of the continuous-time interaction-expansion quantum Monte Carlo method for cluster-type impurity models with onsite Coulomb interactions and complex Weiss functions. The code is based on the ALPS libraries.
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.
We propose a novel technique for speeding up the self-learning Monte Carlo method applied to the single-site impurity model. For the case where the effective Hamiltonian is expressed by polynomial functions of differences of imaginary-time coordinate between vertices, we can remove the dependence of CPU time on the number of vertices, $n$, by saving and updating some coefficients for each insertion and deletion process. As a result, the total cost for a single-step update is drastically reduced from $O(nm)$ to $O(m^2)$ with $m$ being the order of polynomials in the effective Hamiltonian. Even for the existing algorithms, in which the absolute value is used instead of the difference as the variable of polynomial functions, we can limit the CPU time for a single step of Monte Carlo update to $O(m^2 + m log n)$ with the help of balanced binary search trees. We demonstrate that our proposed algorithm with only logarithmic $n$-dependence achieves an exponential speedup from the existing methods, which suffer from severe performance issues at low temperatures.
Josef Kaufmann
,Patrik Gunacker
,Karsten Held
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(2017)
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"Continuous-time quantum Monte Carlo calculation of multi-orbital vertex asymptotics"
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Josef Kaufmann
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