TY - CHAP A1 - Jäger, Klaus A1 - Barth, Carlo A1 - Hammerschmidt, Martin A1 - Herrmann, Sven A1 - Burger, Sven A1 - Schmidt, Frank A1 - Becker, Christiane T1 - Sinusoidal Nanotextures for Coupling Light into c-Si Thin-Film Solar Cells T2 - Light, Energy and the Environement 2015 Y1 - 2015 U6 - https://doi.org/10.1364/PV.2015.PTu4B.3 SP - PTu4B.3 ER - TY - CHAP A1 - Barth, Carlo A1 - Jäger, Klaus A1 - Burger, Sven A1 - Hammerschmidt, Martin A1 - Schmidt, Frank A1 - Becker, Christiane T1 - Design of Photonic Crystals with Near-Surface Field Enhancement T2 - Light, Energy and the Environement 2015 Y1 - 2015 U6 - https://doi.org/10.1364/PV.2015.JTu5A.9 SP - JTu5A.9 ER - TY - CHAP A1 - Thoma, Alexander A1 - Schnauber, Peter A1 - Gschrey, Manuel A1 - Schmidt, Ronny A1 - Wohlfeil, Benjamin A1 - Seifried, Marc A1 - Schulze, Jan-Hindrick A1 - Burger, Sven A1 - Schmidt, Frank A1 - Strittmatter, Andre A1 - Rodt, Sven A1 - Heindel, Tobias A1 - Reitzenstein, Stephan T1 - Indistinguishable Photons from Deterministic Quantum Dot Microlenses T2 - European Conference on Lasers and Electro-Optics - European Quantum Electronics Conference Y1 - 2015 U6 - https://doi.org/10.1364/IPRSN.2015.IS4A.6 SP - EA_8_5 ER - TY - GEN A1 - Krause, Dorian A1 - Fackeldey, Konstantin A1 - Krause, Rolf T1 - A parallel multiscale simulation toolbox for coupling molecular dynamics and finite elements N2 - It is the ultimate goal of concurrent multiscale methods to provide computational tools that allow to simulation physical processes with the accuracy of micro-scale and the computational speed of macro-scale models. As a matter of fact, the efficient and scalable implementation of concurrent multiscale methods on clusters and supercomputers is a complicated endeavor. In this article we present the parallel multiscale simulation tool MACI which has been designed for efficient coupling between molecular dynamics and finite element codes. We propose a specification for a thin yet versatile interface for the coupling of molecular dynamics and finite element codes in a modular fashion. Further we discuss the parallelization strategy pursued in MACI, in particular, focusing on the parallel assembly of transfer operators and their efficient execution. T3 - ZIB-Report - 13-50 KW - Parallel KW - Atomistic to Continuum KW - Multiscale KW - MACI KW - Meshfree Y1 - 2013 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-42354 SN - 1438-0064 ER - TY - GEN A1 - Hartmann, Carsten A1 - Banisch, Ralf A1 - Sarich, Marco A1 - Badowski, Thomas A1 - Schütte, Christof T1 - Characterization of Rare Events in Molecular Dynamics N2 - A good deal of molecular dynamics simulations aims at predicting and quantifying rare events, such as the folding of a protein or a phase transition. Simulating rare events is often prohibitive, especially if the equations of motion are high-dimensional, as is the case in molecular dynamics. Various algorithms have been proposed for efficiently computing mean first passage times, transition rates or reaction pathways. This article surveys and discusses recent developments in the field of rare event simulation and outlines a new approach that combines ideas from optimal control and statistical mechanics. The optimal control approach described in detail resembles the use of Jarzynski's equality for free energy calculations, but with an optimized protocol that speeds up the sampling, while (theoretically) giving variance-free estimators of the rare events statistics. We illustrate the new approach with two numerical examples and discuss its relation to existing methods. T3 - ZIB-Report - 13-51 KW - rare events KW - moleculare dynamics KW - optimal pathways KW - stochastic control KW - dynamic programming KW - change of measure KW - cumulant generating function Y1 - 2013 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-42410 SN - 1438-0064 ER - TY - GEN A1 - Sarich, Marco A1 - Banisch, Ralf A1 - Hartmann, Carsten A1 - Schütte, Christof T1 - Markov State Models for Rare Events in Molecular Dynamics N2 - Rare but important transition events between long lived states are a key feature of many molecular systems. In many cases the computation of rare event statistics by direct molecular dynamics (MD) simulations is infeasible even on the most powerful computers because of the immensely long simulation timescales needed. Recently a technique for spatial discretization of the molecular state space designed to help overcome such problems, so-called Markov State Models (MSMs), has attracted a lot of attention. We review the theoretical background and algorithmic realization of MSMs and illustrate their use by some numerical examples. Furthermore we introduce a novel approach to using MSMs for the efficient solution of optimal control problems that appear in applications where one desires to optimize molecular properties by means of external controls. T3 - ZIB-Report - 13-52 KW - rare events KW - Markov state models KW - long timescales KW - optimal control Y1 - 2013 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-42420 SN - 1438-0064 ER - TY - GEN A1 - Götschel, Sebastian A1 - Weiser, Martin A1 - Maierhofer, Christiane A1 - Richter, Regina ED - Cardone, Gennaro T1 - Data Enhancement for Active Thermography T2 - E-book Proceedings, 11th International Conference on Quantitative Infrared Thermography, Naples N2 - Pulse thermography is a non-destructive testing method based on infrared imaging of transient thermal patterns. Heating the surface of the structure under test for a short period of time generates a non-stationary temperature distribution and thus a thermal contrast between the defect and the sound material. Due to measurement noise, preprocessing of the experimental data is necessary, before reconstruction algorithms can be applied. We propose a decomposition of the measured temperature into Green's function solutions to eliminate noise. Y1 - 2012 ER - TY - JOUR A1 - Bujotzek, Alexander A1 - Schütt, Ole A1 - Nielsen, Adam A1 - Fackeldey, Konstantin A1 - Weber, Marcus T1 - ZIBgridfree: Efficient Conformational Analysis by Partition-of-Unity Coupling JF - Journal of Mathematical Chemistry Y1 - 2014 U6 - https://doi.org/10.1007/s10910-013-0265-1 VL - 52 IS - 3 SP - 781 EP - 804 ER - TY - JOUR A1 - Weber, Marcus A1 - Fackeldey, Konstantin T1 - Local Refinements in Classical Molecular Dynamics Simulations JF - J. Phys. Conf. Ser. Y1 - 2014 VL - 490 SP - 012016 ER - TY - JOUR A1 - Weiser, Martin T1 - On goal-oriented adaptivity for elliptic optimal control problems JF - Opt. Meth. Softw. N2 - The paper proposes goal-oriented error estimation and mesh refinement for optimal control problems with elliptic PDE constraints using the value of the reduced cost functional as quantity of interest. Error representation, hierarchical error estimators, and greedy-style error indicators are derived and compared to their counterparts when using the all-at-once cost functional as quantity of interest. Finally, the efficiency of the error estimator and generated meshes are demonstrated on numerical examples. Y1 - 2013 VL - 28 IS - 13 SP - 969 EP - 992 ER - TY - JOUR A1 - Deuflhard, Peter A1 - Schiela, Anton A1 - Weiser, Martin T1 - Mathematical Cancer Therapy Planning in Deep Regional Hyperthermia JF - Acta Numerica N2 - This paper surveys the required mathematics for a typical challenging problem from computational medicine, the cancer therapy planning in deep regional hyperthermia. In the course of many years of close cooperation with clinics, the medical problem gave rise to quite a number of subtle mathematical problems, part of which had been unsolved when the common project started. Efficiency of numerical algorithms, i.e. computational speed and monitored reliability, play a decisive role for the medical treatment. Off-the-shelf software had turned out to be not sufficient to meet the requirements of medicine. Rather, new mathematical theory as well as new numerical algorithms had to be developed. In order to make our algorithms useful in the clinical environment, new visualization software, a virtual lab, including 3D geometry processing of individual virtual patients had to be designed and implemented. Moreover, before the problems could be attacked by numerical algorithms, careful mathematical modelling had to be done. Finally, parameter identification and constrained optimization for the PDEs had to be newly analyzed and realized over the individual patient's geometry. Our new techniques had an impact on the specificity of the individual patients' treatment and on the construction of an improved hyperthermia applicator. Y1 - 2012 VL - 21 SP - 307 EP - 378 ER - TY - GEN A1 - Götschel, Sebastian A1 - Weiser, Martin A1 - Schiela, Anton ED - Dedner, A. ED - Flemisch, B. ED - Klöfkorn, R. T1 - Solving Optimal Control Problems with the Kaskade 7 Finite Element Toolbox T2 - Advances in DUNE N2 - This paper presents concepts and implementation of the finite element toolbox Kaskade 7, a flexible C++ code for solving elliptic and parabolic PDE systems. Issues such as problem formulation, assembly and adaptivity are discussed at the example of optimal control problems. Trajectory compression for parabolic optimization problems is considered as a case study. Y1 - 2012 SP - 101 EP - 112 PB - Springer ER -