Photoemission spectra of many-polaron systems

The cross over from low to high carrier densities in a many-polaron system is studied in the framework of the one-dimensional spinless Holstein model, using unbiased numerical methods. Combining a novel quantum Monte Carlo approach and exact diagonalization, accurate results for the single-particle spectrum and the electronic kinetic energy on fairly large systems are obtained. A detailed investigation of the quality of the Monte Carlo data is presented. In the physically most important adiabatic intermediate electron-phonon coupling regime, for which no analytical results are available, we observe a dissociation of polarons with increasing band filling, leading to normal metallic behavior, while for parameters favoring small polarons, no such density-driven changes occur. The present work points towards the inadequacy of single-polaron theories for a number of polaronic materials such as the manganites.Comment: 15 pages, 13 figures; final version, accepted for publication in Phys. Rev.

Specific Wheat Fractions Influence Hepatic Fat Metabolism in Diet-Induced Obese Mice

Low whole grain consumption is a risk factor for the development of non-communicable diseases such as type 2 diabetes. Dietary fiber and phytochemicals are bioactive grain compounds, which could be involved in mediating these beneficial effects. These compounds are not equally distributed in the wheat grain, but are enriched in the bran and aleurone fractions. As little is known on physiological effects of different wheat fractions, the aim of this study was to investigate this aspect in an obesity model. For twelve weeks, C57BL/6J mice were fed high-fat diets (HFD), supplemented with one of four wheat fractions: whole grain flour, refined white flour, bran, or aleurone. The different diets did not affect body weight, however bran and aleurone decreased liver triglyceride content, and increased hepatic n-3 polyunsaturated fatty acid (PUFA) concentrations. Furthermore, lipidomics analysis revealed increased PUFA concentration in the lipid classes of phosphatidylcholine (PC), PC-ether, and phosphatidylinositol in the plasma of mice fed whole grain, bran, and aleurone supplemented diets, compared to refined white flour. Furthermore, bran, aleurone, and whole grain supplemented diets increased microbial α-diversity, but only bran and aleurone increased the cecal concentrations of short-chain fatty acids. The effects on hepatic lipid metabolism might thus at least partially be mediated by microbiota-dependent mechanism

A quantum Monte-Carlo method for fermions, free of discretization errors

In this work we present a novel quantum Monte-Carlo method for fermions, based on an exact decomposition of the Boltzmann operator $exp(-\beta H)$. It can be seen as a synthesis of several related methods. It has the advantage that it is free of discretization errors, and applicable to general interactions, both for ground-state and finite-temperature calculations. The decomposition is based on low-rank matrices, which allows faster calculations. As an illustration, the method is applied to an analytically solvable model (pairing in a degenerate shell) and to the Hubbard model.Comment: 5 pages, 4 figures, submitted to Phys. Rev. Let

Practical solution to the Monte Carlo sign problem: Realistic calculations of 54Fe

We present a practical solution to the "sign problem" in the auxiliary field Monte Carlo approach to the nuclear shell model. The method is based on extrapolation from a continuous family of problem-free Hamiltonians. To demonstrate the resultant ability to treat large shell-model problems, we present results for 54Fe in the full fp-shell basis using the Brown-Richter interaction. We find the Gamow-Teller beta^+ strength to be quenched by 58% relative to the single-particle estimate, in better agreement with experiment than previous estimates based on truncated bases.Comment: 11 pages + 2 figures (not included

The role of winding numbers in quantum Monte Carlo simulations

We discuss the effects of fixing the winding number in quantum Monte Carlo simulations. We present a simple geometrical argument as well as strong numerical evidence that one can obtain exact ground state results for periodic boundary conditions without changing the winding number. However, for very small systems the temperature has to be considerably lower than in simulations with fluctuating winding numbers. The relative deviation of a calculated observable from the exact ground state result typically scales as $T^{\gamma}$, where the exponent $\gamma$ is model and observable dependent and the prefactor decreases with increasing system size. Analytic results for a quantum rotor model further support our claim.Comment: 5 pages, 5 figure

Adaptive Optimization of Wave Functions for Fermion Lattice Models

We present a simulation algorithm for Hamiltonian fermion lattice models. A guiding trial wave function is adaptively optimized during Monte Carlo evolution. We apply the method to the two dimensional Gross-Neveu model and analyze systematc errors in the study of ground state properties. We show that accurate measurements can be achieved by a proper extrapolation in the algorithm free parameters.Comment: 4 pages, 6 figures (Encapsulated PostScript

The sign problem in Monte Carlo simulations of frustrated quantum spin systems

We discuss the sign problem arising in Monte Carlo simulations of frustrated quantum spin systems. We show that for a class of ``semi-frustrated'' systems (Heisenberg models with ferromagnetic couplings $J_z(r) < 0$ along the $z$-axis and antiferromagnetic couplings $J_{xy}(r)=-J_z(r)$ in the $xy$-plane, for arbitrary distances $r$) the sign problem present for algorithms operating in the $z$-basis can be solved within a recent ``operator-loop'' formulation of the stochastic series expansion method (a cluster algorithm for sampling the diagonal matrix elements of the power series expansion of ${\rm exp}(-\beta H)$ to all orders). The solution relies on identification of operator-loops which change the configuration sign when updated (``merons'') and is similar to the meron-cluster algorithm recently proposed by Chandrasekharan and Wiese for solving the sign problem for a class of fermion models (Phys. Rev. Lett. {\bf 83}, 3116 (1999)). Some important expectation values, e.g., the internal energy, can be evaluated in the subspace with no merons, where the weight function is positive definite. Calculations of other expectation values require sampling of configurations with only a small number of merons (typically zero or two), with an accompanying sign problem which is not serious. We also discuss problems which arise in applying the meron concept to more general quantum spin models with frustrated interactions.Comment: 13 pages, 16 figure

Charge and Spin Structures of a dx2−y2d_{x^2 - y^2} Superconductor in the Proximity of an Antiferromagnetic Mott Insulator

To the Hubbard model on a square lattice we add an interaction, $W$, which depends upon the square of a near-neighbor hopping. We use zero temperature quantum Monte Carlo simulations on lattice sizes up to $16 \times 16$, to show that at half-filling and constant value of the Hubbard repulsion, the interaction $W$ triggers a quantum transition between an antiferromagnetic Mott insulator and a $d_{x^2 -y^2}$ superconductor. With a combination of finite temperature quantum Monte Carlo simulations and the Maximum Entropy method, we study spin and charge degrees of freedom in the superconducting state. We give numerical evidence for the occurrence of a finite temperature Kosterlitz-Thouless transition to the $d_{x^2 -y^2}$ superconducting state. Above and below the Kosterlitz-Thouless transition temperature, $T_{KT}$, we compute the one-electron density of states, $N(\omega)$, the spin relaxation rate $1/T_1$, as well as the imaginary and real part of the spin susceptibility $\chi(\vec{q},\omega)$. The spin dynamics are characterized by the vanishing of $1/T_1$ and divergence of $Re \chi(\vec{q} = (\pi,\pi), \omega = 0)$ in the low temperature limit. As $T_{KT}$ is approached $N(\omega)$ develops a pseudo-gap feature and below $T_{KT}$ $Im \chi(\vec{q} = (\pi,\pi), \omega)$ shows a peak at finite frequency.Comment: 46 pages (latex) including 14 figures in encapsulated postscript format. Submitted for publication in Phys. Rev.

Quantum Monte Carlo Evidence for d-wave Pairing in the 2D Hubbard Model at a van Hove Singularity

We implement a Quantum Monte Carlo calculation for a repulsive Hubbard model with nearest and next-nearest neighbor hopping interactions on clusters up to 12x12. A parameter region where the Fermi level lies close to the van Hove singularity at the Saddle Points in the bulk band structure is investigated. A pairing tendency in the $d_{x^2-y^2}$ symmetry channel, but no other channel, is found. Estimates of the effective pairing interaction show that it is close to the value required for a 40 K superconductor. Finite-size scaling compares with the attractive Hubbard model.Comment: 11 pages, REVTex, 4 figures, postscrip

Effect of Finite Impurity Mass on the Anderson Orthogonality Catastrophe in One Dimension

A one-dimensional tight-binding Hamiltonian describes the evolution of a single impurity interacting locally with $N$ electrons. The impurity spectral function has a power-law singularity $A(\omega)\propto\mid\omega-\omega_0\mid^{-1+\beta}$ with the same exponent $\beta$ that characterizes the logarithmic decay of the quasiparticle weight $Z$ with the number of electrons $N$, $Z\propto N^{-\beta}$. The exponent $\beta$ is computed by (1) perturbation theory in the interaction strength and (2) numerical evaluations with exact results for small systems and variational results for larger systems. A nonanalytical behavior of $\beta$ is observed in the limit of infinite impurity mass. For large interaction strength, the exponent depends strongly on the mass of the impurity in contrast to the perturbative result.Comment: 26 pages, RevTeX, 7 figures included, to be published in Phys. Rev.