Probabilistically induced domain decomposition methods for elliptic boundary-value problems

Monte Carlo as well as quasi-Monte Carlo methods are used to generate only few interfacial values in two-dimensional domains where boundary-value elliptic problems are formulated. This allows for a domain decomposition of the domain. A continuous approximation of the solution is obtained interpolating on such interfaces, and then used as boundary data to split the original problem into fully decoupled subproblems. The numerical treatment can then be continued, implementing any deterministic algorithm on each subdomain. Both, Monte Carlo (or quasi-Monte Carlo) simulations and the domain decomposition strategy allow for exploiting parallel architectures. Scalability and natural fault tolerance are peculiarities of the present algorithm. Examples concern Helmholtz and Poisson equations, whose probabilistic treatment presents additional complications with respect to the case of homogeneous elliptic problems without any potential term and source.     

Exploring structure–selectivity relationships of biogenic amine GPCR antagonists using similarity searching and dynamic compound mapping

We design and analyze compound selectivity sets of antagonists with differential selectivity against seven biogenic amine G-protein coupled receptors. The selectivity sets consist of a total of 267 antagonists and contain a spectrum of in part closely related molecular scaffolds. Each set represents a different selectivity profile. Using these com- pound sets, a systematic computational analysis of structure-selectivity relationships is carried out with different 2D similarity methods including fingerprints, recursive partitioning, clustering, and dynamic compound mapping. Screening calculations are performed in a background database containing nearly four million molecules. Fingerprint searching and compound mapping are found to enrich target-selective antagonists over family-selective ones. Dynamic compound mapping effectively discriminates database compounds from GPCR antagonists and consistently retains target-selective antagonists during the final dimension extension levels. Furthermore, the widely used MACCS key fingerprint displays a strong tendency to distinguish between target- and family-selective GPCR antagonists. Taken together, the results indicate that different types of 2D similarity methods are capable of distinguishing closely related molecules having different selectivity. The reported compound benchmark system is made freely available in order to enable selectivity-oriented analyses using other computational approaches.     

The many levels pairing Hamiltonian for two pairs

We address the problem of two pairs of fermions living on an arbitrary number of single-particle levels of a potential well (mean field) and interacting through a pairing force in the framework of the Richardson equations. The associated solutions are classified in terms of a number v_l, which reduces to the seniority v in the limit of a large pairing strength G and yields the number of pairs not developing a collective behaviour, their energy remaining finite in the G limit. We express analytically, through the moments of the single-particle levels distribution, the collective mode energy and the two critical values G_cr⁺ and G_cr^- of the coupling which can exist on a single-particle level with no pair degeneracy. Notably G_cr⁺ and G_cr^-, when the number of single particle levels goes to infinity, merge into the critical coupling of a one-pair system G_cr (when it exists), which is not envisioned by the Richardson theory. In correspondence of G_cr, the system undergoes a transition from a mean-field- to a pairing-dominated regime. We finally explore the behaviour of the excitation energies, wave functions and pair transfer amplitudes versus G finding out that the former, for G > G_cr^-, come close to the BCS predictions, whereas the latter display a divergence at G_cr, signaling the onset of a long-range off-diagonal order in the system.     

Next‐to‐next‐to‐leading order post‐Newtonian spin(1)‐spin(2) Hamiltonian for self‐gravitating binaries

We present the next‐to‐next‐to‐leading order post‐Newtonian (PN) spin(1)‐spin(2) Hamiltonian for two self‐gravitating spinning compact objects. If both objects are rapidly rotating, then the corresponding interaction is comparable in strength to a 4PN effect. The Hamiltonian is checked via the global Poincaré algebra with the center‐of‐mass vector uniquely determined by an ansatz.     

Random Sierpinski network with scale-free small-world and modular structure

In this paper, we define a stochastic Sierpinski gasket, on the basis of which we construct a network called random Sierpinski network (RSN). We investigate analytically or numerically the statistical characteristics of RSN. The obtained results reveal that the properties of RSN is particularly rich, it is simultaneously scale-free, small-world, uncorrelated, modular, and maximal planar. All obtained analytical predictions are successfully contrasted with extensive numerical simulations. Our network representation method could be applied to study the complexity of some real systems in biological and information fields.     

Artificial boundary conditions for the numerical solution of the Euler equations by the discontinuous galerkin method

We present artificial boundary conditions for the numerical simulation of compressible flows using high-order accurate discretizations with the discontinuous Galerkin (DG) finite element method. The construction of the proposed boundary conditions is based on characteristic analysis and applied for boundaries with arbitrary shape and orientation. Numerical experiments demonstrate that the proposed boundary treatment enables to convect out of the computational domain complex flow features with little distortion. In addition, it is shown that small-amplitude acoustic disturbances could be convected out of the computational domain, with no significant deterioration of the overall accuracy of the method. Furthermore, it was found that application of the proposed boundary treatment for viscous flow over a cylinder yields superior performance compared to simple extrapolation methods.     

Numerical solution of an extended White–Metzner model for eccentric Taylor–Couette flow

In this study, we have developed a new numerical approach to solve differential-type viscoelastic fluid models for a commonly used benchmark problem, namely, the steady Taylor—Couette flow between eccentric cylinders. The proposed numerical approach is special in that the nonlinear system of discretized algebraic flow equations is solved iteratively using a Newton–Krylov method along with an inverse-based incomplete lower-upper preconditioner. The numerical approach has been validated by solving the benchmark problem for the upper-convected Maxwell model at a large Deborah number. Excellent agreement with the numerical data reported in the literature has been found. In addition, a parameter study was performed for an extended White–Metzner model. A large eccentricity ratio was chosen for the cylinder system in order to allow flow recirculation to occur. We detected several interesting phenomena caused by the large eccentricity ratio of the cylinder system and by the viscoelastic nature of the fluid. Encouraged by the results of this study, we intend to investigate other polymeric fluids having a more complex microstructure in an eccentric annular flow field.     

An eigen-based high-order expansion basis for structured spectral elements

We present an eigen-based high-order expansion basis for the spectral element approach with structured elements. The new basis exhibits a numerical efficiency significantly superior, in terms of the conditioning of coefficient matrices and the number of iterations to convergence for the conjugate gradient solver, to the commonly-used Jacobi polynomial-based expansion basis. This basis results in extremely sparse mass matrices, and it is very amenable to the diagonal preconditioning. Ample numerical experiments demonstrate that with the new basis and a simple diagonal preconditioner the number of conjugate gradient iterations to convergence has essentially no dependence or only a very weak dependence on the element order. The expansion bases are constructed by a tensor product of a set of special one-dimensional (1D) basis functions. The 1D interior modes are constructed such that the interior mass and stiffness matrices are simultaneously diagonal and have identical condition numbers. The 1D vertex modes are constructed to be orthogonal to all the interior modes. The performance of the new basis has been investigated and compared with other expansion bases.     

Numerical analysis of the output power of the injection-locked cw Ti:sapphire lasers

The optimization analysis of the output power of the injection-locked cw Ti:sapphire lasers is presented based on the fact that the injection-locked and free-running lasers almost have the same maximum output power. With the modified Ti:sapphire laser model, the dependences of the threshold and slope efficiency on the ring cavity and crystal parameters are studied through the numerical calculations, which clarify the roles of various parameters in affecting the output power. Our calculated results are in good agreement with the reported experimental data for the laser at 756 nm. Therefore our numerically calculated results could be used as a guideline for designing and optimizing such kind of the lasers.     

Unified a Priori Error Estimate and a Posteriori Error Estimate of CIP-FEM for Elliptic Equations

This paper is devoted to a unified a priori and a posteriori error analysis of CIP-FEM (continuous interior penalty finite element method) for second-order elliptic problems. Compared with the classic a priori error analysis in literature, our technique can easily apply for any type regularity assumption on the exact solution, especially for the case of lower $H^{1+s}$ weak regularity under consideration, where 0 ≤$s$≤ 1/2. Because of the penalty term used in the CIP-FEM, Galerkin orthogonality is lost and Céa Lemma for conforming finite element methods can not be applied immediately when 0≤$s$≤1/2. To overcome this difficulty, our main idea is introducing an auxiliary $C^1$ finite element space in the analysis of the penalty term. The same tool is also utilized in the explicit a posteriori error analysis of CIP-FEM.