Variational cluster approach to correlated electron systems in low dimensions

A self-energy-functional approach is applied to construct cluster approximations for correlated lattice models. It turns out that the cluster-perturbation theory (Senechal et al, PRL 84, 522 (2000)) and the cellular dynamical mean-field theory (Kotliar et al, PRL 87, 186401 (2001)) are limiting cases of a more general cluster method. Results for the one-dimensional Hubbard model are discussed with regard to boundary conditions, bath degrees of freedom and cluster size.Comment: 4 pages, final version with minor change

Mott transition in one dimension: Benchmarking dynamical cluster approaches

The variational cluster approach (VCA) is applied to the one-dimensional Hubbard model at zero temperature using clusters (chains) of up to ten sites with full diagonalization and the Lanczos method as cluster solver. Within the framework of the self-energy-functional theory (SFT), different cluster reference systems with and without bath degrees of freedom, in different topologies and with different sets of variational parameters are considered. Static and one-particle dynamical quantities are calculated for half-filling as a function of U as well as for fixed U as a function of the chemical potential to study the interaction- and filling-dependent metal-insulator (Mott) transition. The recently developed Q-matrix technique is used to compute the SFT grand potential. For benchmarking purposes we compare the VCA results with exact results available from the Bethe ansatz, with essentially exact dynamical DMRG data, with (cellular) dynamical mean-field theory and full diagonalization of isolated Hubbard chains. Several issues are discussed including convergence of the results with cluster size, the ability of cluster approaches to access the critical regime of the Mott transition, efficiency in the optimization of correlated-site vs. bath-site parameters and of multi-dimensional parameter optimization. We also study the role of bath sites for the description of excitation properties and as charge reservoirs for the description of filling dependencies. The VCA turns out to be a computationally cheap method which is competitive with established cluster approaches.Comment: 19 pages, 19 figures, v3 with minor corrections, extended discussio

Continuity of affine transformations of white noise test functionals and applications

Translations and scalings defined on the Schwartz space of tempered distributions induce continuous transformations on the space of white noise test functionals [25]. Continuity of the induced transformations with respect to their parameters is proved. As a consequence one obtains a direct simple proof of the fact that the space of white noise test functionals is infinitely differentiable in Fréchet sense. Moreover, it is shown that the Wiener semigroup acts as a mollifier on the space of test functionals. © 1992

Influence of uncorrelated overlayers on the magnetism in thin itinerant-electron films

The influence of uncorrelated (nonmagnetic) overlayers on the magnetic properties of thin itinerant-electron films is investigated within the single-band Hubbard model. The Coulomb correlation between the electrons in the ferromagnetic layers is treated by using the spectral density approach (SDA). It is found that the presence of nonmagnetic layers has a strong effect on the magnetic properties of thin films. The Curie temperatures of very thin films are modified by the uncorrelated overlayers. The quasiparticle density of states is used to analyze the results. In addition, the coupling between the ferromagnetic layers and the nonmagnetic layers is discussed in detail. The coupling depends on the band occupation of the nonmagnetic layers, while it is almost independent of the number of the nonmagnetic layers. The induced polarization in the nonmagnetic layers shows a long-range decreasing oscillatory behavior and it depends on the coupling between ferromagnetic and nonmagnetic layers.Comment: 9 pages, RevTex, 6 figures, for related work see: http://orion.physik.hu-berlin.d

Theory of Spin-Resolved Auger-Electron Spectroscopy from Ferromagnetic 3d-Transition Metals

CVV Auger electron spectra are calculated for a multi-band Hubbard model including correlations among the valence electrons as well as correlations between core and valence electrons. The interest is focused on the ferromagnetic 3d-transition metals. The Auger line shape is calculated from a three-particle Green function. A realistic one-particle input is taken from tight-binding band-structure calculations. Within a diagrammatic approach we can distinguish between the \textit{direct} correlations among those electrons participating in the Auger process and the \textit{indirect} correlations in the rest system. The indirect correlations are treated within second-order perturbation theory for the self-energy. The direct correlations are treated using the valence-valence ladder approximation and the first-order perturbation theory with respect to valence-valence and core-valence interactions. The theory is evaluated numerically for ferromagnetic Ni. We discuss the spin-resolved quasi-particle band structure and the Auger spectra and investigate the influence of the core hole.Comment: LaTeX, 12 pages, 8 eps figures included, Phys. Rev. B (in press

Two-site dynamical mean-field theory

It is shown that a minimum realization of the dynamical mean-field theory (DMFT) can be achieved by mapping a correlated lattice model onto an impurity model in which the impurity is coupled to an uncorrelated bath that consists of a single site only. The two-site impurity model can be solved exactly. The mapping is approximate. The self-consistency conditions are constructed in a way that the resulting ``two-site DMFT'' reduces to the previously discussed linearized DMFT for the Mott transition. It is demonstrated that a reasonable description of the mean-field physics is possible with a minimum computational effort. This qualifies the simple two-site DMFT for a systematic study of more complex lattice models which cannot be treated by the full DMFT in a feasible way. To show the strengths and limitations of the new approach, the single-band Hubbard model is investigated in detail. The predictions of the two-site DMFT are compared with results of the full DMFT. Internal consistency checks are performed which concern the Luttinger sum rule, other Fermi-liquid relations and thermodynamic consistency.Comment: LaTeX, 14 pages, 8 eps figures included, Phys. Rev. B (in press

Charge ordering in extended Hubbard models: Variational cluster approach

We present a generalization of the recently proposed variational cluster perturbation theory to extended Hubbard models at half filling with repulsive nearest neighbor interaction. The method takes into account short-range correlations correctly by the exact diagonalisation of clusters of finite size, whereas long-range order beyond the size of the clusters is treated on a mean-field level. For one dimension, we show that quantum Monte Carlo and density-matrix renormalization-group results can be reproduced with very good accuracy. Moreover we apply the method to the two-dimensional extended Hubbard model on a square lattice. In contrast to the one-dimensional case, a first order phase transition between spin density wave phase and charge density wave phase is found as function of the nearest-neighbor interaction at onsite interactions U>=3t. The single-particle spectral function is calculated for both the one-dimensional and the two-dimensional system.Comment: 15 pages, 12 figure

Dynamical mean-field theory of indirect magnetic exchange

To analyze the physical properties arising from indirect magnetic exchange between several magnetic adatoms and between complex magnetic nanostructures on metallic surfaces, the real-space extension of dynamical mean-field theory (R-DMFT) appears attractive as it can be applied to systems of almost arbitrary geometry and complexity. While R-DMFT describes the Kondo effect of a single adatom exactly, indirect magnetic (RKKY) exchange is taken into account on an approximate level only. Here, we consider a simplified model system consisting of two magnetic Hubbard sites ("adatoms") hybridizing with a non-interacting tight-binding chain ("substrate surface"). This two-impurity Anderson model incorporates the competition between the Kondo effect and indirect exchange but is amenable to an exact numerical solution via the density-matrix renormalization group (DMRG). The particle-hole symmetric model at half-filling and zero temperature is used to benchmark R-DMFT results for the magnetic coupling between the two adatoms and for the magnetic properties induced in the substrate. In particular, the dependence of the local adatom and the nonlocal adatom-adatom static susceptibilities as well as the magnetic response of the substrate on the distance between the adatoms and on the strength of their coupling with the substrate is studied. We find both, excellent agreement with the DMRG data even on subtle details of the competition between RKKY exchange and the Kondo effect but also complete failure of the R-DMFT, depending on the parameter regime considered. R-DMFT calculations are performed using the Lanczos method as impurity solver. With the real-space extension of the two-site DMFT, we also benchmark a simplified R-DMFT variant.Comment: 14 pages, 8 figure