## ZIB-Report

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18-24

We present an extension of Taylor’s theorem towards nonsmooth evalua-
tion procedures incorporating absolute value operaions. Evaluations procedures are
computer programs of mathematical functions in closed form expression and al-
low a different treatment of smooth operations and calls to the absolute value value
function. The well known classical Theorem of Taylor defines polynomial approx-
imation of sufficiently smooth functions and is widely used for the derivation and
analysis of numerical integrators for systems of ordinary differential or differential
algebraic equations, for the construction of solvers for the continuous nonlinear op-
timization of finite dimensional objective functions and for root solving of nonlinear
systems of equations. The herein provided proof is construtive and allow efficiently
designed algorithms for the execution and computation of generalized piecewise
polynomial expansions. As a demonstration we will derive a k-step method on the
basis of polynomial interpolation and the proposed generalized expansions.

18-43

Recent research has shown that piecewise smooth (PS) functions can be approximated by piecewise linear functions with second order error in the distance to
a given reference point. A semismooth Newton type algorithm based on successive application of these piecewise linearizations was subsequently developed
for the solution of PS equation systems. For local bijectivity of the linearization
at a root, a radius of quadratic convergence was explicitly calculated in terms
of local Lipschitz constants of the underlying PS function. In the present work
we relax the criterium of local bijectivity of the linearization to local openness.
For this purpose a weak implicit function theorem is proved via local mapping
degree theory. It is shown that there exist PS functions f:IR^2 --> IR^2 satisfying the weaker
criterium where every neighborhood of the root of f contains a point x such that
all elements of the Clarke Jacobian at x are singular. In such neighborhoods
the steps of classical semismooth Newton are not defined, which establishes
the new method as an independent algorithm. To further clarify the relation between a PS function and its piecewise linearization,
several statements about structure correspondences between the two are proved.
Moreover, the influence of the specific representation of the local piecewise linear models
on the robustness of our method is studied.
An example application from cardiovascular mathematics is given.

18-50

A great amount of material properties is strongly influenced by dislocations, the carriers of plastic deformation. It is therefore paramount to have appropriate tools to quantify dislocation substructures with regard to their features, e.g., dislocation density, Burgers vectors or line direction. While the transmission electron microscope (TEM) has been the most widely-used equipment implemented to investigate dislocations, it usually is limited to the two-dimensional (2D) observation of three-dimensional (3D) structures. We reconstruct, visualize and quantify 3D dislocation substructure models from only two TEM images (stereo-pairs) and assess the results. The reconstruction is based on the manual interactive tracing of filiform objects on both images of the stereo-pair. The reconstruction and quantification method are demonstrated on dark field (DF) scanning (S)TEM micrographs of dislocation substructures imaged under diffraction contrast conditions. For this purpose, thick regions (> 300 nm) of TEM foils are analyzed, which are extracted from a Ni-base superalloy single crystal after high temperature creep deformation. It is shown how the method allows 3D quantification from stereo-pairs in a wide range of tilt conditions, achieving line length and orientation uncertainties of 3 % and 7°, respectively. Parameters that affect the quality of such reconstructions are discussed.

18-49

We establish a general computational framework for Chvátal’s conjecture based on exact rational integer programming. As a result we prove Chvátal’s conjecture holds for all downsets whose union of sets contains seven elements or less. The computational proof relies on an exact branch-and-bound certificate that allows for elementary verification and is independent of the integer programming solver used.

18-48

Spectral clustering methods are based on solving eigenvalue problems for the identification of clusters, e.g. the identification of metastable subsets of a Markov chain. Usually, real-valued eigenvectors are mandatory for this type of algorithms. The Perron Cluster Analysis (PCCA+) is a well-known spectral clustering method of Markov chains. It is applicable for reversible Markov chains, because reversibility implies a real-valued spectrum. We also extend this spectral clustering method to non-reversible Markov chains and give some illustrative examples. The main idea is to replace the eigenvalue problem by a real-valued Schur decomposition. By this extension non-reversible Markov chains can be analyzed. Furthermore, the chains do not need to have a positive stationary distribution. In addition to metastabilities, dominant cycles and sinks can also be identified. This novel method is called GenPCCA (i.e.
Generalized PCCA), since it includes the case of non reversible processes.
We also apply the method to real world eye tracking data.

18-34

In oocytes of many organisms, meiotic spindles form in the absence of centrosomes [1–5]. Such female meiotic spindles have a pointed appearance in metaphase with microtubules focused at acentrosomal spindle poles. At anaphase, the microtubules of acentrosomal spindles then transition to an inter- chromosomal array, while the spindle poles disappear. This transition is currently not understood. Previous studies have focused on this inter- chromosomal microtubule array and proposed a pushing model to drive chromosome segregation [6, 7]. This model includes an end-on orientation of microtubules with chromosomes. Alternatively, chromosomes were thought to associate along bundles of microtubules [8, 9]. Starting with metaphase, this second model proposed a pure lateral chromosome-to-microtubule association up to the final meiotic stages of anaphase. Here we applied large-scale electron tomography [10] of staged C. elegans oocytes in meiosis to analyze the orientation of microtubules in respect to chromosomes. We show that microtubules at metaphase I are primarily oriented laterally to the chromosomes and that microtubules switch to an end-on orientation during progression through anaphase. We further show that this switch in microtubule orientation involves a kinesin-13 microtubule depolymerase, KLP-7, which removes laterally associated microtubules around chromosomes. From this we conclude that both lateral and end-on modes of microtubule-to-chromosome orientations are successively used in C. elegans oocytes to segregate meiotic chromosomes.

18-16

Cycle inequalities play an important role in the polyhedral study of the periodic
timetabling problem. We give the first pseudo-polynomial time separation algo-
rithm for cycle inequalities, and we give a rigorous proof for the pseudo-polynomial
time separability of the change-cycle inequalities. Moreover, we provide several
NP-completeness results, indicating that pseudo-polynomial time is best possible.
The efficiency of these cutting planes is demonstrated on real-world instances of the
periodic timetabling problem.

18-44

In commodity transport networks such as natural gas, hydrogen and water networks, flows arise from nonlinear pressure differences between the nodes, which can be represented by so-called 'potential-driven' network models. When operators of these networks face increasing demand or the need to handle more diverse transport situations, they regularly seek to increase the capacity of their network by building new pipelines parallel to existing pipelines (``looping''). To address this capacity expansion problem, the paper introduces two new mixed-integer non-linear programming (MINLP) models that allow for finding a globally optimal solution to the problem and compares these with the two existing modelling approaches in the literature, both theoretically and experimentally. On this basis, we give recommendations about the circumstances under which a certain model should be used. Moreover, the paper is the first to take into account the practically relevant option that a particular pipeline may be ``looped`` several times.

18-38

A Simple Way to Compute the Number of Vehicles That Are Required to Operate a Periodic Timetable
(2018)

We consider the following planning problem in public transportation: Given a
periodic timetable, how many vehicles are required to operate it?
In [9], for this sequential approach, it is proposed to first expand the periodic
timetable over time, and then answer the above question by solving a flow-based
aperiodic optimization problem.
In this contribution we propose to keep the compact periodic representation of
the timetable and simply solve a particular perfect matching problem. For practical
networks, it is very much likely that the matching problem decomposes into several
connected components. Our key observation is that there is no need to change any
turnaround decision for the vehicles of a line during the day, as long as the timetable
stays exactly the same.

18-42

For Kendall’s shape space we determine analytically Jacobi fields and parallel transport, and compute geodesic regression. Using the derived expressions, we can fully leverage the geometry via Riemannian optimization and reduce the computational expense by several orders of magnitude. The methodology is demonstrated by performing a longitudinal statistical analysis of epidemiological shape data.
As application example we have chosen 3D shapes of knee bones, reconstructed from image data of the Osteoarthritis Initiative. Comparing subject groups with incident and developing osteoarthritis versus normal controls, we find clear differences in the temporal development of femur shapes. This paves the way for early prediction of incident knee osteoarthritis, using geometry data only.