The chebop system for automatic solution of differential equations

In MATLAB, it would be good to be able to solve a linear differential equation by typing u = L\f, where f, u, and L are representations of the right-hand side, the solution, and the differential operator with boundary conditions. Similarly it would be good to be able to exponentiate an operator with expm(L) or determine eigenvalues and eigenfunctions with eigs(L). A system is described in which such calculations are indeed possible, based on the previously developed chebfun system in object-oriented MATLAB. The algorithms involved amount to spectral collocation methods on Chebyshev grids of automatically determined resolution

Homogenization Approach to Smoothed Molecular Dynamics

In classical Molecular Dynamics a molecular system is modelled by classi-cal Hamiltonian equations of motion. The potential part of the correspond-ing energy function of the system includes contributions of several types of atomic interaction. Among these, some interactions represent the bond structure of the molecule. Particularly these interactions lead to extremely stiff potentials which force the solution of the equations of motion to oscil late on a very small time scale. There is a strong need for eliminating the smallest time scales because they are a severe restriction for numerical long-term simulations of macromolecules. This leads to the idea of just freezing the high frequency degrees of freedom (bond stretching and bond angles) via increasing the stiffness of the strong part of the potential to infinity However, the naive way of doing this via holonomic constraints mistakenly ignores the energy contribution of the fast oscillations. The paper presents a mathematically rigorous discussion of the limit situation of infinite stiffnes

Differential response at the seafloor during Palaeocene and Eocene ocean warming events at Walvis Ridge, Atlantic Ocean (ODP Site 1262)

The Latest Danian Event (LDE, c. 62.1 Ma) is an early Palaeogene hyperthermal or transient (<200 ka) ocean warming event. We present the first deep-sea benthic foraminiferal faunal record to study deep-sea biotic changes together with new benthic (Nuttallides truempyi) stable isotope data from Walvis Ridge Site 1262 (Atlantic Ocean) to evaluate whether the LDE was controlled by similar processes as the minor early Eocene hyperthermals. The spacing of the double negative δ13C and δ18O excursion and the slope of the δ18O–δ13C regression are comparable, strongly suggesting a similar orbital control and pacing of eccentricity maxima as well as a rather homogeneous carbon pool. However, in contrast to early Eocene hyperthermals, the LDE exhibits a remarkable stability of the benthic foraminiferal fauna. This lack of benthic response could be related to the absence of threshold-related circulation changes or better pre-adaptation to elevated deep-sea temperatures, as the LDE was superimposed on a cooling trend, in contrast to early Eocene warming

Joint distribution of the first and second eigenvalues at the soft edge of unitary ensembles

The density function for the joint distribution of the first and second eigenvalues at the soft edge of unitary ensembles is found in terms of a Painlev\'e II transcendent and its associated isomonodromic system. As a corollary, the density function for the spacing between these two eigenvalues is similarly characterized.The particular solution of Painlev\'e II that arises is a double shifted B\"acklund transformation of the Hasting-McLeod solution, which applies in the case of the distribution of the largest eigenvalue at the soft edge. Our deductions are made by employing the hard-to-soft edge transitions to existing results for the joint distribution of the first and second eigenvalue at the hard edge \cite{FW_2007}. In addition recursions under $a \mapsto a+1$ of quantities specifying the latter are obtained. A Fredholm determinant type characterisation is used to provide accurate numerics for the distribution of the spacing between the two largest eigenvalues.Comment: 26 pages, 1 Figure, 2 Table

Energy Level Crossings in Molecular Dynamics

Energy level crossings are the landmarks that separate classical from quantum mechanical modeling of molecular systems. They induce non-adiabatic transitions between the otherwise adiabatically decoupled electronic level spaces. This review covers results on the analysis of propagation through level crossings of codimension two, a mathematical justification of surface hopping algorithms, and a spectral study of a linear isotropic system

A posteriori error estimates for elliptic problems in two and three space dimensions

Let $u \in H$ be the exact solution of a given selfadjoint elliptic boundary value problem, which is approximated by some $\tilde u \in \mathcal{S}$, $\mathcal{S}$ being a suitable finite-element space. Efficient and reliable a posteriors estimates of the error $\| {u - \tilde u} \|$, measuring the (local) quality of $\tilde u$, play a crucial role in termination criteria and in the adaptive refinement of the underlying mesh. A well-known class of error estimates can be derived systematically by localizing the discretized defect problem by using domain decomposition techniques. In this paper, we provide a guideline for the theoretical analysis of such error estimates. We further clarify the relation to other concepts. Our analysis leads to new error estimates, which are specially suited to three space dimensions. The theoretical results are illustrated by numerical computations