Path‐integral renormalization‐group (PIRG) method is a rapidly developing tool for computing ground state properties of interacting quantum systems on lattices, particularly models for strongly correlated electrons such as the Hubbard model. It has served in clarifying phase diagrams of the Hubbard model containing quantum spin liquid phase. PIRG has also been implemented as a low‐energy solver of the effective Hamiltonian for realistic systems. This makes it possible to construct a scheme of first‐principles calculation by the hybrid approach combined with the density functional theory.
Path‐integral renormalization group (PIRG) method has been developed for studying strongly correlated electron systems. In a wide range of systems including Hubbard‐type models, this method overcomes a number of difficulties known in the Monte‐Carlo‐type methods such as the negative sign problem. This method has been combined with a procedure of quantum number projection and grand canonical ensemble method as well, which contribute to a wider applicability. The quantum‐number projected PIRG enables calculations of excited spectra with a specified momentum or spin. We review recent numerical results on strongly correlated electron systems studied by this method. By using the methods, we determine the phase diagram of the two‐dimensional Hubbard model in the parameter space of the onsite interaction U, strength of the geometrical frustration effects defined by the ratio between next‐nearest to nearest neighbor transfer integrals, t′/t, and the chemical potential. It reveals severe competitions of various phases. The phase diagram contains a remarkable nonmagnetic Mott insulator phase with gapless and dispersionless spin excitations, sandwitched by the first‐order Mott transition and the antiferromagnetic transition. The first‐order character becomes more continuous one with increasing the frustration effect.
A numerical algorithm for studying strongly correlated electron systems is proposed. The groundstate wavefunction is projected out after numerical renormalization procedure in the path integral formalism. The wavefunction is expressed from the optimized linear combination of retained states in the truncated Hilbert space with numerically chosen basis. This algorithm does not suffer from the negative sign problem and can be applied to any type of Hamiltonian in any dimension. The efficiency is tested in examples of the Hubbard model where the basis of Slater determinants is numerically optimized. We show results on fast convergence and accuracy achieved with small number of retained states.
The path-integral renormalization group and direct energy minimization method of practical first-principles electronic structure calculations for multi-body systems within the framework of the real-space finite-difference scheme are introduced. These two methods can handle higher dimensional systems with consideration of the correlation effect. Furthermore, they can be easily extended to the multicomponent quantum systems which contain more than two kinds of quantum particles. The key to the present methods is employing linear combinations of nonorthogonal Slater determinants (SDs) as multi-body wavefunctions. As one of the noticeable results, the same accuracy as the variational Monte Carlo method is achieved with a few SDs. This enables us to study the entire ground state consisting of electrons and nuclei without the need to use the Born-Oppenheimer approximation. Recent activities on methodological developments aiming towards practical calculations such as the implementation of auxiliary field for Coulombic interaction, the treatment of the kinetic operator in imaginary-time evolutions, the time-saving double-grid technique for bare-Coulomb atomic potentials and the optimization scheme for minimizing the total-energy functional are also introduced. As test examples, the total energy of the hydrogen molecule, the atomic configuration of the methylene and the electronic structures of two-dimensional quantum dots are calculated, and the accuracy, availability and possibility of the present methods are demonstrated.
Strongly correlated electron systems host a plethora of fascinating physical phenomena and pose formidable challenges in their theoretical analysis. The challenges originate from the inherent complexity of the quantum many-body problem - no classical computer will ever be able to fully simulate these systems - and the lack of an effective single-particle picture, as the strong mutual interactions make it impossible to regard the electrons as independent from each other. As a consequence, most systems of correlated electrons can only be tackled approximately and numerically. In this thesis, we develop a set of numerical methods for strongly correlated electrons, which are inspired by the renormalization group (RG) idea of including degrees of freedom successively from high to low energies. This enables an efficient organization of the diverse fluctuations and is key for an accurate treatment of interacting quantum systems, where collective behavior and composite objects emerge at energy scales far below those of the microscopic constituents. In a first part, we consider the functional renormalization group (fRG), a versatile framework to study the flow of correlation functions upon modulating the underlying action. Though widely used, it has often acted more as a qualitative rather than quantitative method, due a nontransparent approximation induced by truncating the hierarchy of flow equations. We develop an iterative multiloop fRG (mfRG) scheme, which ameliorates this approximation and eliminates many of the drawbacks of fRG experienced hitherto. In particular, it restores the independence of results on the choice of RG regulator and establishes a rigorous relation to the parquet formalism. Furthermore, we show how to derive the flow equations directly from self-consistent many-body relations. This establishes a form of diagrammatic resummations at the two-particle level which circumvents ill-behaved two-particle-irreducible vertices. An application to the prototypical two-dimensional Hubbard model illustrates how our multiloop scheme elevates the fRG approach to correlated electron systems to a quantitative level. Secondly, we employ the numerical renormalization group (NRG), based on the iterative diagonalization of impurity Hamiltonians, in conjunction with the dynamical mean-field theory (DMFT) to describe local correlations in multiorbital systems. Having access to arbitrarily low temperatures and energies, NRG is a unique, real-frequency impurity solver for DMFT. It has been pivotal to the understanding of Hund metals, where strong correlations arise from Hund's rules even at moderate Coulomb repulsion. Building on recent methodological advances, we extend the range of application of DMFT+NRG from orbital-degenerate models to more realistic setups: We first study orbital differentiation in a three-orbital Hund-metal model and unravel key effects of the orbital-selective Mott transition. In a real-materials setting, we then incorporate the bandstructure from density functional theory (DFT) and analyze the archetypal Hund-metal material Sr2RuO4. We particularly follow its RG flow to the Fermi-liquid regime at previously inaccessible low temperatures and generally present DFT+DMFT+NRG as a new computational paradigm for strongly correlated materials. As a side project of our fRG work, we develop an algorithm to count Feynman diagrams from closed many-body relations, which reveals the surprising outcome that totally irreducible contributions are responsible for the factorial growth in the number of diagrams. Additionally, we use NRG to study transport through three-level quantum dots and provide benchmark data for other RG methods, which aim at further describing these systems in nonequilibrium.
We have developed a numerically exact approach to compute real‐time path integral expressions for quantum transport problems out of equilibrium. The scheme is based on a deterministic iterative summation of the path integral (ISPI) for the generating function of nonequilibrium observables of interest. We apply the scheme to compute the charge current or dynamical quantities of small strongly correlated quantum systems as a quantum dot or molecules that are tunnel coupled to leads. Self‐energies due to the leads, being nonlocal in time, are fully taken into account within a finite memory time, thereby including non‐Markovian effects. Numerical results are extrapolated first to vanishing (Trotter) time discretization and, second, to infinite memory time. The method is applied to nonequilibrium transport through a single‐impurity Anderson dot in the first place. We benchmark our results in various regimes of the rich parameter space. In the respective regime of validity, iterative summation of real‐time path integrals (ISPI) results are shown to match those of other state‐of‐the art methods. Especially, we have chosen the mixed valence regime of the Anderson model to compare ISPI to time dependent density matrix renormalization group (tDMRG) and functional RG calculations. Secondly, we determine the nonequilibrium current through a molecular junction in presence of a vibrational mode. We have found an exact mapping of the single impurity Anderson–Holstein model to an effective spin‐1 problem. In analytically tractable regimes, as the adiabatic phonon or weak molecule‐lead coupling regime, we reproduce known perturbative results. Studying the crossover regime between those limits shows that the Franck–Condon blockade persists in the quantum limit. At low temperature, the Franck–Condon steps in the characteristics are smeared due to nonequilibrium conditions. The third system under investigation here is the magnetic Anderson model which consists of a spinful single‐orbital quantum dot with an incorporated quantum mechanical spin–1/2 magnetic impurity. Coulomb interaction together with the exchange coupling of the magnetic impurity with the electron spins strongly influence the dynamics. We investigate the nonequilibrium tunneling current through the system as a function of exchange and Coulomb interaction as well as the real‐time impurity polarization. From the real‐time evolution of physical observables, we are able to determine characteristics of the time‐dependent nonequilibrium current and the relaxation dynamics of the impurity. These examples illustrate that the ISPI technique is particularly well suited for the quantum regime, when all time and energy scales are of the same order of magnitude.