Variation of discrete spectra for non-selfadjoint perturbations of selfadjoint operators

Let B=A+K where A is a bounded selfadjoint operator and K is an element of the von Neumann-Schatten ideal S_p with p>1. Let {\lambda_n} denote an enumeration of the discrete spectrum of B. We show that \sum_n \dist(\lambda_n, \sigma(A))^p is bounded from above by a constant multiple of |K|_p^p. We also derive a unitary analog of this estimate and apply it to obtain new estimates on zero-sets of Cauchy transforms.Comment: Differences to previous version: Extended Introduction, new Section 5, additional references. To appear in Int. Eq. Op. Theor

Revisiting random deposition with surface relaxation: approaches from growth rules to Edwards-Wilkinson equation

We present several approaches for deriving the coarse-grained continuous Langevin equation (or Edwards-Wilkinson equation) from a random deposition with surface relaxation (RDSR) model. First we introduce a novel procedure to divide the first transition moment into the three fundamental processes involved: deposition, diffusion and volume conservation. We show how the diffusion process is related to antisymmetric contribution and the volume conservation process is related to symmetric contribution, which renormalizes to zero in the coarse-grained limit. In another approach, we find the coefficients of the continuous Langevin equation, by regularizing the discrete Langevin equation. Finally, in a third approach, we derive these coefficients from the set of test functions supported by the stationary probability density function (SPDF) of the discrete model. The applicability of the used approaches to other discrete random deposition models with instantaneous relaxation to a neighboring site is discussed.Comment: 12 pages, 4 figure

Mechanism of charge transfer/disproportionation in LnCu3Fe4O12 (Ln: Lanthanides)

The Fe-Cu intersite charge transfer and Fe charge disproportionation are interesting phenomena observed in some LnCu3Fe4O12 (Ln: Lanthanides) compounds containing light and heavy Ln atoms, respectively. We show that a change in the spin state is responsible for the intersite charge transfer in the light Ln compounds. At the high spin state, such systems prefer an unusual Cu-d^8 configuration, whereas at the low spin state they retreat to the normal Cu-d^9 configuration through a charge transfer from Fe to Cu-3d_{xy} orbital. We find that the strength of the crystal field splitting and the relative energy ordering between Cu-3d_{xy} and Fe-3d states are the key parameters, determining the intersite charge transfer (charge disproportionation) in light (heavy) Ln compounds. It is further proposed that the size of Ln affects the onsite interaction strength of Cu-3d states, leading to a strong modification of the Cu-L_3 edge spectrum, as observed by the X-ray absorption spectroscopy.Comment: 6 pages, 5 figures, 1 table. To appear in PR

A simple ansatz to describe thermodynamic quantities of peptides and proteins at low temperatures

We describe a simple ansatz to approximate the low temperature behavior of proteins and peptides by a mean-field-like model which is analytically solvable. For a small peptide some thermodynamic quantities are calculated and compared with numerical results of an all-atoms simulation. Our approach can be used to determine the weights for a multicanonical simulation of the molecule under consideration.Comment: 11 pages, Latex, 4 Postscript figures, to appear in Int. J. Mod. Phys. C (1997

Helix Formation and Folding in an Artificial Peptide

We study the relation between $\alpha$-helix formation and folding for a simple artificial peptide, Ala$_{10}$-Gly$_5$-Ala$_{10}$. Our data rely on multicanonical Monte Carlo simulations where the interactions among all atoms are taken into account. The free-energy landscape of the peptide is evaluated for various temperatures. Our data indicate that folding of this peptide is a two-step process: in a first step two $\alpha$-helices are formed which afterwards re-arrange themselves into a U-like structure.Comment: 15 pages, with 9 eps figure

A new look at the 2D Ising model from exact partition function zeros for large lattice sizes

A general numerical method is presented to locate the partition function zeros in the complex beta plane for large lattice sizes. We apply this method to the 2D Ising model and results are reported for square lattice sizes up tp L=64. We also propose an alternative method to evaluate corrections to scaling which relies only on the leading zeros. This method is illustrated with our data.Comment: 9 pages, Latex, 3 figures. To appear in Int. J. Mod. Phys.

Partition Function Zeros and Finite Size Scaling of Helix-Coil Transitions in a Polypeptide

We report on multicanonical simulations of the helix-coil transition of a polypeptide. The nature of this transition was studied by calculating partition function zeros and the finite-size scaling of various quantities. Estimates for critical exponents are presented.Comment: RevTex, 4 eps-files; to appear in Phys. Rev. Le

Generalized-ensemble Monte carlo method for systems with rough energy landscape

We present a novel Monte Carlo algorithm which enhances equilibrization of low-temperature simulations and allows sampling of configurations over a large range of energies. The method is based on a non-Boltzmann probability weight factor and is another version of the so-called generalized-ensemble techniques. The effectiveness of the new approach is demonstrated for the system of a small peptide, an example of the frustrated system with a rugged energy landscape.Comment: Latex; ps-files include