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Register a new userReal-frequency Diagrammatic Monte Carlo at Finite Temperature
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Diagrammatic expansions are a central tool for treating correlated electron systems. At thermal equilibrium, they are most naturally defined within the Matsubara formalism. However, extracting any dynamic response function from a Matsubara calculation ultimately requires the ill-defined analytical continuation from the imaginary- to the real-frequency domain. It was recently proposed [Phys. Rev. B 99, 035120 (2019)] that the internal Matsubara summations of any interaction-expansion diagram can be performed analytically by using symbolic algebra algorithms. The result of the summations is then an analytical function of the complex frequency rather than Matsubara frequency. Here we apply this principle and develop a diagrammatic Monte Carlo technique which yields results directly on the real-frequency axis. We present results for the self-energy $Sigma(omega)$ of the doped 32x32 cyclic square-lattice Hubbard model in a non-trivial parameter regime, where signatures of the pseudogap appear close to the antinode. We discuss the behavior of the perturbation series on the real-frequency axis and in particular show that one must be very careful when using the maximum entropy method on truncated perturbation series. Our approach holds great promise for future application in cases when analytical continuation is difficult and moderate-order perturbation theory may be sufficient to converge the result.
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We propose a novel approach to nonequilibrium real-time dynamics of quantum impurities models coupled to biased non-interacting leads, such as those relevant to quantum transport in nanoscale molecular devices. The method is based on a Diagrammatic Monte Carlo sampling of the real-time perturbation theory along the Keldysh contour. We benchmark the method on a non-interacting resonant level model and, as a first non-trivial application, we study zero temperature non-equilibrium transport through a vibrating molecule.
Building on previous developments, we show that the Diagrammatic Monte Carlo technique allows to compute finite temperature response functions directly on the real-frequency axis within any field-theoretical formulation of the interacting fermion problem. There are no limitations on the type and nature of the systems action or whether partial summation and self-consistent treatment of certain diagram classes are used. In particular, by eliminating the need for numerical analytic continuation from a Matsubara representation, our scheme allows to study spectral densities of arbitrary complexity with controlled accuracy in models with frequency-dependent effective interactions. For illustrative purposes we consider the problem of the plasmon line-width in a homogeneous electron gas (jellium).
We extend the natural orbital impurity solver [PRB 90, 085102 (2014)] to finite temperatures within the dynamical mean field theory and apply it to calculate transport properties of correlated electrons. First, we benchmark our method against the exact diagonalization result for small clusters, finding that the natural orbital scheme works well not only for zero temperature but for low finite temperatures. The method yields smooth and sufficiently accurate spectra, which agree well with the results of the numerical renormalization group. Using the smooth spectra, we calculate the electric conductivity and Seebeck coefficient for the two-dimensional Hubbard model at low temperatures which are in the scope of many experiments and practical applications. These results demonstrate the usefulness of the natural orbital framework for obtaining the real frequency information within the dynamical mean field theory.
We present a simple trick that allows to consider the sum of all connected Feynman diagrams at fixed position of interaction vertices for general fermionic models. With our approach one achieves superior performance compared to Diagrammatic Monte Carlo, while rendering the algorithmic part dramatically simpler. As we consider the sum of all connected diagrams at once, we allow for cancellations between diagrams with different signs, alleviating the sign problem. Moreover, the complexity of the calculation grows exponentially with the order of the expansion, which should be constrasted with the factorial growth of the standard diagrammatic technique. We illustrate the efficiency of the technique for the two-dimensional Fermi-Hubbard model.
The uniform electron gas (UEG) at finite temperature has recently attracted substantial interest due to the epxerimental progress in the field of warm dense matter. To explain the experimental data accurate theoretical models for high density plasmas are needed which crucially depend on the quality of the thermodynamic properties of the quantum degenerate correlated electrons. Recent fixed node path integral Monte Carlo (RPIMC) data are the most accurate for the UEG at finite temperature, but they become questionable at high degeneracy when the Brueckner parameter $r_s$ becomes smaller than $1$. Here we present new improved direct fermionic PIMC simulations that are exptected to be more accurate than RPIMC at high densities.
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