A novel FLEX supplemented QMC approach to the Hubbard model

This paper introduces a novel ansatz-based technique for solution of the Hubbard model over two length scales. Short range correlations are treated exactly using a dynamical cluster approximation QMC simulation, while longer-length-scale physics requiring larger cluster sizes is incorporated through the introduction of the fluctuation exchange (FLEX) approximation. The properties of the resulting hybrid scheme are examined, and the description of local moment formation is compared to exact results in 1D. The effects of electron-electron coupling and electron doping on the shape of the Fermi-surface are demonstrated in 2D. Causality is examined in both 1D and 2D. We find that the scheme is successful if QMC clusters of $N_C\ge 4$ are used (with sufficiently high temperatures in 1D), however very small QMC clusters of $N_C=1$ lead to acausal results

A Non-Crossing Approximation for the Study of Intersite Correlations

We develop a Non-Crossing Approximation (NCA) for the effective cluster problem of the recently developed Dynamical Cluster Approximation (DCA). The DCA technique includes short-ranged correlations by mapping the lattice problem onto a self-consistently embedded periodic cluster of size $N_c$. It is a fully causal and systematic approximation to the full lattice problem, with corrections ${\cal{O}}(1/N_c)$ in two dimensions. The NCA we develop is a systematic approximation with corrections ${\cal{O}}(1/N_c^3)$. The method will be discussed in detail and results for the one-particle properties of the Hubbard model are shown. Near half filling, the spectra display pronounced features including a pseudogap and non-Fermi-liquid behavior due to short-ranged antiferromagnetic correlations.Comment: 12 pages, 11 figures, EPJB styl

Spectral Properties and Bandstructure of Correlated Electron Systems

We present $\vec{k}$-dependent one-particle spectra and corresponding effective bandstructures for the $2d$ Hubbard model calculated within the dynamical molecular field theory (DMFT). This method has proven to yield highly nontrivial results for a variety of quantities but the question remains open to what extent it is applicable to relevant physical situations. To address this problem we compare our results for spectral functions to those obtained by QMC simulations. The good agreement supports our notion that the DMFT is indeed a sensible ansatz for correlated models even in to $d=2$.Comment: Paper presented at SCES '95, Sept. 27 - 30 1995, Goa. To be published in Physica B. 10 pages, figures include

Transport Properties of the Infinite Dimensional Hubbard Model

Results for the optical conductivity and resistivity of the Hubbard model in infinite spatial dimensions are presented. At half filling we observe a gradual crossover from a normal Fermi-liquid with a Drude peak at $\omega=0$ in the optical conductivity to an insulator as a function of $U$ for temperatures above the antiferromagnetic phase transition. When doped, the ``insulator'' becomes a Fermi-liquid with a corresponding temperature dependence of the optical conductivity and resistivity. We find a $T^2$-coefficient in the low temperature resistivity which suggests that the carriers in the system acquire a considerable mass-enhancement due to the strong local correlations. At high temperatures, a crossover into a semi-metallic regime takes place.Comment: 14 page

First principle electronic, structural, elastic, and optical properties of strontium titanate

We report self-consistent ab-initio electronic, structural, elastic, and optical properties of cubic SrTiO$_{3}$ perovskite. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential and the linear combination of atomic orbitals (LCAO) formalism. The distinctive feature of our computations stem from solving self-consistently the system of equations describing the GGA, using the Bagayoko-Zhao-Williams (BZW) method. Our results are in agreement with experimental ones where the later are available. In particular, our theoretical, indirect band gap of 3.24 eV, at the experimental lattice constant of 3.91 \AA{}, is in excellent agreement with experiment. Our predicted, equilibrium lattice constant is 3.92 \AA{}, with a corresponding indirect band gap of 3.21 eV and bulk modulus of 183 GPa.Comment: 11 pages, 6 figures,Accepted for publication in AIP Advances (2012