In this work we introduce a modified real-time continuous-time hybridization-expansion quantum Monte Carlo solver for a time-dependent single-orbital Anderson impurity model: CT-1/2-HYB-QMC. In the proposed method the diagrammatic expansion is performed only for one out of the two spin channels, while the resulting effective single-particle problem for the other spin is solved semi-analytically for each expansion diagram. CT-1/2-HYB-QMC alleviates the dynamical sign problem by reducing the order of sampled diagrams and makes it possible to reach twice as long time scales in comparison to the standard CT-HYB method. We illustrate the new solver by calculating an electric current through impurity in paramagnetic and spin-polarized cases.
In this work we introduce a modified real-time continuous-time hybridization-expansion quantum Monte Carlo solver for a time-dependent single-orbital Anderson impurity model: CT-1/2-HYB-QMC. In the proposed method the diagrammatic expansion is performed only for one out of the two spin channels, while the resulting effective single-particle problem for the other spin is solved semi-analytically for each expansion diagram. CT-1/2-HYB-QMC alleviates the dynamical sign problem by reducing the order of sampled diagrams and makes it possible to reach twice as long time scales in comparison to the standard CT-HYB method. We illustrate the new solver by calculating an electric current through impurity in paramagnetic and spin-polarized cases.
Abstract: Originally designed for the study of strong electronic correlations in model Hamiltonians, dynamical mean field theory (DMFT) has become, in combination with density functional theory (DFT), a powerful tool for ab initio simulations of real materials. At the heart of DMFT lies the solution of a quantum impurity problem. While only the continuous-time quantum Monte Carlo (CT-QMC) impurity solvers yield (statistically) exact solutions of a general impurity problem, they are quite complex and computationally expensive. Hence, in this thesis we are interested in improving the CT-QMC impurity solvers. After a short introduction to DMFT and its cluster extensions, we begin by reviewing two of the CT-QMC impurity solvers, the interaction expansion or “Rubtsov” solver (CT- INT) and the hybridization expansion solver (CT-HYB). Focussing on the latter, which is the algorithm of choice within real material simulations, we then show how to reduce a sign problem, allowing us to address the unusual criticality found in layered organic superconductors. With high-T c superconductivity as example, we further discuss how to ensure ergodicity of the CT-HYB solver in the context of broken symmetries. Finally, algorithmic optimizations of CT-HYB are presented and combined, leading to speedups of up to 500 within the context of real material simulations. // Résumé: Initialement conçue pour traiter les fortes corrélations électroniques dans des hamiltoniens modèles, la théorie du champ moyen dynamique (DMFT) est devenue, en combinaison avec la théorie de la densité fonctionnelle (DFT), un outil puissant pour la simulation de matériaux réels. Au cœur de la DMFT se trouve la solution d'un modèle d'impureté quantique. Seulement les solutionneurs d'impureté Monte Carlo en temps continu (CT-QMC) donnent des solutions exactes. En même temps, ces solutionneurs sont plutôt complexes et gourmands en temps de calcul. Le but de cette thèse est donc d'améliorer les solutionneurs d'impureté CT-QMC. Après une courte introduction à la DMFT et à ses extensions pour les amas, on commence par une revue de deux des solutionneurs CT-QMC, celui en développement d'interaction ou de "Rubtsov" (CT-INT) et celui en développement d'hybridation (CT-HYB). Mettant l'accent sur le dernier, qui est l'algorithme de choix dans le cadre des matériaux réels, on montre alors comment réduire un problème de signe, nous permettant ainsi de traiter la criticalité inhabituelle des organiques en couche. Avec la supraconductivité à haute température critique comme exemple, on discute ensuite comment assurer l'ergodicité du solutionneur CT-HYB dans le cadre des symétries brisées. Finalement, des optimisations algorithmiques sont présentées et combinées, amenant à des accélérations allant jusqu'à un facteur de 500 dans le contexte des matériaux réels.
We develop a diagrammatic Monte Carlo method for the real-time dynamics of dissipative quantum impurity models. These are small open quantum systems with interaction and local Markovian dissipation, coupled to a large quantum bath. Our algorithm samples the hybridization expansion formulated on a single real-time contour, rather than on the double Keldysh one, as it naturally arises in the thermofield/vectorized representation of the Lindblad dynamics. We show that local Markovian dissipation generally helps the convergence of the diagrammatic Monte Carlo sampling by reducing the sign problem, thus allowing to reach longer timescales as compared to the conventional unitary case. We apply our method to an Anderson impurity model in the presence of local dephasing and discuss its effect on the charge and spin dynamics of the impurity.
In this paper, we present an efficient and stable method to determine the one-particle Green's function in the hybridization-expansion continuous-time (CT-HYB) quantum Monte Carlo method within the framework of the dynamical mean-field theory. The high-frequency tail of the impurity self-energy is replaced with a noise-free function determined by a dual-expansion around the atomic limit. This method does not depend on the explicit form of the interaction term. More advantageous, it does not introduce any additional numerical cost to the CT-HYB simulation. We discuss the symmetries of the two-particle vertex, which can be used to optimize the simulation of the four-point correlation functions in the CT-HYB. Here, we adopt it to accelerate the dual-expansion calculation, which turns out to be especially suitable for the study of material systems with complicated band structures. As an application, a two-orbital Anderson impurity model with a general on-site interaction form is studied. The phase diagram is extracted as a function of the Coulomb interactions for two different Hund's coupling strengths. In the presence of the hybridization between different orbitals, for smaller interaction strengths, this model shows a transition from metal to band-insulator. Increasing the interaction strengths, this transition is replaced by a crossover from Mott-insulator to band-insulator behavior.
We develop a fast impurity solver which is based on the combination of Hubbard-I approximation and hybridization expansion continuous-time quantum Monte Carlo algorithm. This solver inherits the advantages of both algorithms. In order to demonstrate the power and usefulness of this solver, we use it to study the magnetic phase transitions of single-band and two-band Hubbard models in the framework of single-site dynamical mean-field theory. The calculated results agree well with those obtained by hybridization expansion quantum impurity solver. It is suggested that this solver is very suitable to solve the multi-orbital quantum impurity models efficiently and can be used to study more realistic systems with magnetic long-range order in the future.
Dynamical mean-field theory (DMFT) is one of the most widely-used methods to treat accurately electron correlation effects in ab-initio real material calculations. Many modern large-scale implementations of DMFT in electronic structure codes involve solving a quantum impurity model with a continuous-time quantum Monte Carlo (CT-QMC) solver [Rubtsov et al., Phys. Rev. B 72, 035122 (2005); Werner et al., Phys. Rev. Lett. 97, 076405 (2006); Werner and Millis, Phys. Rev. B 74, 155107 (2006); Gull et al., Rev. Mod. Phys. 83, 349 (2011)]. The main advantage of CT-QMC is that, unlike standard quantum Monte Carlo approaches, it is able to generate the local Green's functions $G(\ensuremath{\tau})$ of the correlated system on an arbitrarily fine imaginary time $\ensuremath{\tau}$ grid, and is free of any systematic errors. In this work, we extend a hybrid QMC solver proposed by Khatami et al. [Phys. Rev. E 81, 056703 (2010)] and Rost et al. [Phys. Rev. E 87, 053305 (2013)] to a multiorbital context. This has the advantage of enabling impurity solver QMC calculations to scale linearly with inverse temperature $\ensuremath{\beta}$, and permit its application to d- and f-band materials. In addition, we present a Green's-function processing scheme which generates accurate quasicontinuous imaginary time solutions of the impurity problem which overcome errors inherent to standard QMC approaches. This solver and processing scheme are incorporated into a full DFT+DMFT calculation using the castep DFT code [Clark et al., Z. Kristallogr. 220, 567 (2005)]. Benchmark calculations for SrVO3 properties are presented. The computational efficiency of this method is also demonstrated.
We present two related customized software packages, Hubb_DMFT and Wan2mb_DMFT, designed to solve the Dynamical Mean-Field Theory (DMFT) equations for strongly correlated electron systems. Hubb_DMFT is adjusted for the single-band Hubbard model, providing a fast way to calculate the local self-energy, as well as the two-particle fermion and triangular fermion-boson charge and spin vertices, while Wan2mb_DMFT extends this capability to realistic multi-orbital systems, directly interfacing Wannier tight-binding Hamiltonians with many-body solvers. Both codes are based on iQIST v.0.7 impurity solver and utilize a modified and internally integrated Continuous-Time Quantum Monte Carlo (CT-QMC) core with the hybridization expansion (CT-HYB) framework and improved self-energy and vertex estimators for density-density interaction, ensuring numerically exact solutions for quantum impurity problems.