Prediction Properties of Aitken's Iterated Delta^2 Process, of Wynn's Epsilon Algorithm, and of Brezinski's Iterated Theta Algorithm

The prediction properties of Aitken's iterated Delta^2 process, Wynn's epsilon algorithm, and Brezinski's iterated theta algorithm for (formal) power series are analyzed. As a first step, the defining recursive schemes of these transformations are suitably rearranged in order to permit the derivation of accuracy-through-order relationships. On the basis of these relationships, the rational approximants can be rewritten as a partial sum plus an appropriate transformation term. A Taylor expansion of such a transformation term, which is a rational function and which can be computed recursively, produces the predictions for those coefficients of the (formal) power series which were not used for the computation of the corresponding rational approximant.Comment: 34 pages, LaTe

Mathematical Properties of a New Levin-Type Sequence Transformation Introduced by \v{C}\'{\i}\v{z}ek, Zamastil, and Sk\'{a}la. I. Algebraic Theory

\v{C}\'{\i}\v{z}ek, Zamastil, and Sk\'{a}la [J. Math. Phys. \textbf{44}, 962 - 968 (2003)] introduced in connection with the summation of the divergent perturbation expansion of the hydrogen atom in an external magnetic field a new sequence transformation which uses as input data not only the elements of a sequence $\{s_n \}_{n=0}^{\infty}$ of partial sums, but also explicit estimates $\{\omega_n \}_{n=0}^{\infty}$ for the truncation errors. The explicit incorporation of the information contained in the truncation error estimates makes this and related transformations potentially much more powerful than for instance Pad\'{e} approximants. Special cases of the new transformation are sequence transformations introduced by Levin [Int. J. Comput. Math. B \textbf{3}, 371 - 388 (1973)] and Weniger [Comput. Phys. Rep. \textbf{10}, 189 - 371 (1989), Sections 7 -9; Numer. Algor. \textbf{3}, 477 - 486 (1992)] and also a variant of Richardson extrapolation [Phil. Trans. Roy. Soc. London A \textbf{226}, 299 - 349 (1927)]. The algebraic theory of these transformations - explicit expressions, recurrence formulas, explicit expressions in the case of special remainder estimates, and asymptotic order estimates satisfied by rational approximants to power series - is formulated in terms of hitherto unknown mathematical properties of the new transformation introduced by \v{C}\'{\i}\v{z}ek, Zamastil, and Sk\'{a}la. This leads to a considerable formal simplification and unification.Comment: 41 + ii pages, LaTeX2e, 0 figures. Submitted to Journal of Mathematical Physic

Scalar Levin-Type Sequence Transformations

Sequence transformations are important tools for the convergence acceleration of slowly convergent scalar sequences or series and for the summation of divergent series. Transformations that depend not only on the sequence elements or partial sums $s_n$ but also on an auxiliary sequence of so-called remainder estimates $\omega_n$ are of Levin-type if they are linear in the $s_n$, and nonlinear in the $\omega_n$. Known Levin-type sequence transformations are reviewed and put into a common theoretical framework. It is discussed how such transformations may be constructed by either a model sequence approach or by iteration of simple transformations. As illustration, two new sequence transformations are derived. Common properties and results on convergence acceleration and stability are given. For important special cases, extensions of the general results are presented. Also, guidelines for the application of Levin-type sequence transformations are discussed, and a few numerical examples are given.Comment: 59 pages, LaTeX, invited review for J. Comput. Applied Math., abstract shortene

Numerical Evidence that the Perturbation Expansion for a Non-Hermitian PT\mathcal{PT}-Symmetric Hamiltonian is Stieltjes

Recently, several studies of non-Hermitian Hamiltonians having $\mathcal{PT}$ symmetry have been conducted. Most striking about these complex Hamiltonians is how closely their properties resemble those of conventional Hermitian Hamiltonians. This paper presents further evidence of the similarity of these Hamiltonians to Hermitian Hamiltonians by examining the summation of the divergent weak-coupling perturbation series for the ground-state energy of the $\mathcal{PT}$-symmetric Hamiltonian $H=p^2+{1/4}x^2+i\lambda x^3$ recently studied by Bender and Dunne. For this purpose the first 193 (nonzero) coefficients of the Rayleigh-Schr\"odinger perturbation series in powers of $\lambda^2$ for the ground-state energy were calculated. Pad\'e-summation and Pad\'e-prediction techniques recently described by Weniger are applied to this perturbation series. The qualitative features of the results obtained in this way are indistinguishable from those obtained in the case of the perturbation series for the quartic anharmonic oscillator, which is known to be a Stieltjes series.Comment: 20 pages, 0 figure

Recurrence relations for the number of solutions of a class of Diophantine equations

Recursive formulas are derived for the number of solutions of linear and quadratic Diophantine equations with positive coefficients. This result is further extended to general non-linear additive Diophantine equations. It is shown that all three types of the recursion admit an explicit solution in the form of complete Bell polynomial, depending on the coefficients of the power series expansion of the logarithm of the generating functions for the sequences of individual terms in the Diophantine equations.Comment: 11 pages, Latex. Dedicated to the 70-th anniversary of Apolodor Radut

Prediction of peptide and protein propensity for amyloid formation

Understanding which peptides and proteins have the potential to undergo amyloid formation and what driving forces are responsible for amyloid-like fiber formation and stabilization remains limited. This is mainly because proteins that can undergo structural changes, which lead to amyloid formation, are quite diverse and share no obvious sequence or structural homology, despite the structural similarity found in the fibrils. To address these issues, a novel approach based on recursive feature selection and feed-forward neural networks was undertaken to identify key features highly correlated with the self-assembly problem. This approach allowed the identification of seven physicochemical and biochemical properties of the amino acids highly associated with the self-assembly of peptides and proteins into amyloid-like fibrils (normalized frequency of β-sheet, normalized frequency of β-sheet from LG, weights for β-sheet at the window position of 1, isoelectric point, atom-based hydrophobic moment, helix termination parameter at position j+1 and ΔGº values for peptides extrapolated in 0 M urea). Moreover, these features enabled the development of a new predictor (available at http://cran.r-project.org/web/packages/appnn/index.html) capable of accurately and reliably predicting the amyloidogenic propensity from the polypeptide sequence alone with a prediction accuracy of 84.9 % against an external validation dataset of sequences with experimental in vitro, evidence of amyloid formation