BIRD, BCAM's Institutional Repository Data: Recent submissions
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Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials
(Physical Chemistry Chemical Physics, 20170101)Computationaldriven materials discovery requires efficient and accurate methods. Density functional theory (DFT) meets these two requirements for many classes of materials. However, DFTbased methods have limitations. One ... 
Gaussian quadrature rules for $C^1$ quintic splines with uniform knot vectors
(Journal of Computational and Applied Mathematics, 20170322)We provide explicit quadrature rules for spaces of $C^1$ quintic splines with uniform knot sequences over finite domains. The quadrature nodes and weights are derived via an explicit recursion that avoids numerical solvers. ... 
Singularity formation for the 1D cubic NLS and the Schrödinger map on $\mathbb{S}^2$
(20170202)In this note we consider the 1D cubic Schrödinger equation with data given as small perturbations of a Dirac$\delta$ function and some other related equations. We first recall that although the problem for this type of ... 
Towards optimal advection using stretchmaximizing stream surfaces
(Computer Aided Geometric Design, 20170301)We investigate a class of stream surfaces that expand in time as much as possible. Given a vector field, we look for seed curves that locally propagate in time in a stretchmaximizing manner, i.e., curves that infinitesimally ... 
Effect of trampling and digging from shell shing on Zostera noltei (Zosteraceae) intertidal seagrass beds
(Scientia Marina, 201703)Seagrass beds are among the most valuable ecosystems in the world but they are also among the ones most affected by human activities, and they have decreased significantly in recent decades. In many areas, such as in the ... 
Enhancing sampling in atomistic simulations of solid state materials for batteries: a focus on olivine NaFePO$_4$
(Theoretical Chemistry Accounts, 20170307)The study of ion transport in electrochemically active materials for energy storage systems requires simulations on quantum, atomistic and mesoscales. The methods accessing these scales not only have to be effective but ... 
The MWright function as a generalization of the Gaussian density for fractional diffusion processes
(Fractional Calculus and Applied Analysis, 20131231)The leading role of a special function of the Wrighttype, referred to as MWright or Mainardi function, within a parametric class of selfsimilar stochastic processes with stationary increments, is surveyed. This class ... 
Twoparticle anomalous diffusion: Probability density functions and selfsimilar stochastic processes
(Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 20131231)Twoparticle dispersion is investigated in the context of anomalous diffusion. Two different modeling approaches related to time subordination are considered and unified in the framework of selfsimilar stochastic processes. ... 
Sensitivity study of boreholetosurface and crosswell electromagnetic measurements acquired with energized steel casing to water displacement in hydrocarbonbearing layers
(Geophysics, 20081231)We study the theoretical response of electromagnetically energized steel casing in the presence of subsurface variations of electrical resistivity. Casing is energized with a finitesize solenoid antenna located along the ... 
Energynormbased and goaloriented automatic hp adaptivity for electromagnetics: Application to waveguide Discontinuities
(IEEE Transactions on Microwave Theory and Techniques, 20081231)The finiteelement method (FEM) enables the use of adapted meshes. The simultaneous combination of h (local variations in element size) and p (local variations in the polynomial order of approximation) refinements, i.e., ... 
Rigorous numerics in floquet theory: Computing stable and unstable bundles of periodic orbits
(SIAM Journal on Applied Dynamical Systems, 20131231)In this paper, a rigorous method to compute Floquet normal forms of fundamental matrix solutions of nonautonomous linear differential equations with periodic coefficients is introduced. The Floquet normal form of a fundamental ... 
Discrete nonnegativity for nonlinear cooperative parabolic PDE systems with nonmonotone coupling
(Mathematics and Computers in Simulation, 20131231)Discrete nonnegativity principles are established for finite element approximations of nonlinear parabolic PDE systems with mixed boundary conditions. Previous results of the authors are extended such that diagonal dominance ... 
Singular dynamics under a weak potential on a sphere
(Nonlinear Differential Equations and Applications, 20131231)We give a detailed analytical description of the global dynamics of a point mass moving on a sphere under the action of a logarithmic potential. We perform a McGeheetype blowup in order to cope with the singularity of ... 
An IMEX scheme combined with Richardson extrapolation methods for some reactiondiffusion equations
(Idojaras, 20131231)An implicitexplicit (IMEX) method is combined with some socalled Richardson extrapolation (RiEx) methods for the numerical solution of reactiondiffusion equations with pure Neumann boundary conditions. The results are ... 
Editors' preface for the topical issue "Numerical Methods for LargeScale Scientific Computing, II"
(Central European Journal of Mathematics, 20131231)[No abstract available] 
Editors' preface for the topical issue "Numerical Methods for LargeScale Scientific Computing, I"
(Central European Journal of Mathematics, 20131231)[No abstract available] 
Simulation of DC duallaterolog measurements in complex formations: A Fourierseries approach with nonorthogonal coordinates and selfadapting finite elements
(Geophysics, 20091231)Dual laterolog (DLL) makes use of a galvanic conduction principle to focus electrical currents into rock formations, thereby minimizing shoulder and borehole effects in the measurement of formation resistivity. The tool ... 
Performance of a multifrontal parallel direct solver for hpfinite element method
(Proceedings of the IASTED International Conference on Advances in Computer Science and Engineering, ACSE 2009, 20091231)In this paper we present the performance of our parallel multifrontal direct solver when applied to solve linear systems of equations resulting from discretizations of a hp Finite Element Method (hpFEM). The hpFEM ... 
Simulation of marine controlled source electromagnetic measurements using a parallel fourier hpfinite element method
(Computational Geosciences, 20111231)We introduce a new numerical method to simulate geophysical marine controlled source electromagnetic (CSEM) measurements for the case of 2D structures and finite 3D sources of electromagnetic (EM) excitation. The method ... 
Rigorous numerics for symmetric connecting orbits: Even homoclinics of the GrayScott equation
(SIAM Journal on Mathematical Analysis, 20111231)In this paper we propose a rigorous numerical technique for the computation of symmetric connecting orbits for ordinary differential equations. The idea is to solve a projected boundary value problem (BVP) in a function ...