Refine
Year of publication
Language
- English (97)
Keywords
- optimal control (11)
- differential-algebraic equation (4)
- finite elements (4)
- metastability (4)
- trajectory storage (4)
- Lyapunov exponent (3)
- Sacker-Sell spectrum (3)
- exponential dichotomy (3)
- geodesic finite elements (3)
- rare events (3)
In this paper we propose a new finite element realization of the Perfectly Matched
Layer method (PML-method). Our approach allows to deal with a wide class of
polygonal domains and with certain types of inhomogeneous exterior domains.
Among the covered inhomogeneities are open waveguide structures playing an essential
role in integrated optics. We give a detailed insight into implementation
aspects. Numerical examples show exponential convergence behavior to the exact
solution with the thickness of the PML sponge layer.
We present a hierarchical a~posteriori error analysis for the
minimum value of the energy functional in symmetric obstacle
problems. The main result is that the energy of the exact solution
is, up to data oscillation, equivalent to an appropriate
hierarchical estimator. The proof of the main result does not
invoke any saturation assumption. Moreover, we prove an a
posteriori error estimate indicating that the estimator from
\cite{RHWHoppe_RKornhuber_1994a} is asymptotically reliable and we
give sufficient conditions for the validity of a saturation
assumption. Finally, we corroborate and complement our theoretical
results with numerical experiments.
The mixed regularity of electronic wave functions in fractional order and weighted Sobolev spaces
(2012)
The paper continues the study of the regularity of electronic wave functions in Hilbert spaces of mixed derivatives. It is shown that the eigenfunctions of electronic Schr\"odinger operators and their
exponentially weighted counterparts possess, roughly speaking, square integrable mixed weak derivatives of fractional order $\vartheta$ for $\vartheta<3/4$. The bound $3/4$ is best possible and can neither be reached nor surpassed. Such results are important for the study
of sparse grid-like expansions of the wave functions and show that their asymptotic convergence rate measured in terms of the number of ansatz functions involved does not deteriorate with the number of electrons.
In optimal control problems with nonlinear time-dependent 3D PDEs, full 4D discretizations are usually prohibitive due to the storage requirement. For this reason gradient and Newton type methods working on the reduced functional are often employed. The computation of the reduced gradient requires one solve of the state equation forward in time, and one backward solve of the adjoint equation. The state enters into the adjoint equation, again requiring the storage of a full 4D data set. We propose a lossy compression algorithm using an inexact but cheap predictor for the state data, with additional entropy coding of prediction errors. As the data is used inside a discretized, iterative algorithm, lossy compression
maintaining a certain error bound turns out to be sufficient.
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.
Spectral deferred correction methods for solving stiff ODEs are known to
converge rapidly towards the collocation limit solution on equidistant grids,
but show a much less favourable contraction on non-equidistant grids such as
Radau-IIa points. We interprete SDC methods as fixed point iterations for the
collocation system and propose new DIRK-type sweeps for stiff problems based
on purely linear algebraic considerations. Good convergence is recovered also
on non-equidistant grids. The properties of different variants are explored on
a couple of numerical examples.
This article deals with an efficient sampling of the stationary distribution
of dynamical systems in the presence of metastabilities. For such
systems, standard sampling schemes suffer from trapping problems and
critical slowing down. Starting multiple trajectories in different regions of
the sampling space is a promising way out. The different samplings represent
the stationary distribution locally very well, but are still far away
from ergodicity or from the global stationary distribution. We will show
how these samplings can be joined together in order to get one global
sampling of the stationary distribution.
Markov state models have become very popular for the description of conformation dynamics of molecules over
long timescales. The construction of such models requires a partitioning of the configuration space such that the discretization
can serve as an approximation of metastable conformations. Since the computational complexity for the construction of a
Markov state model increases quadratically with the number of sets, it is desirable to obtain as few sets as necessary. In this
paper we propose an algorithm for the adaptive refinement of an initial coarse partitioning. A spectral clustering method is
applied to the final partitioning to detect the metastable conformations. We apply this method to the conformation analysis of
a model tri-peptide molecule, where metastable beta- and gamma-turn conformations can be identified.
In this paper, we investigate the interconversion processes of the major flame retardant - 1,2,5,6,9,10-hexabromocyclododecane (HBCD) - by the means of statistical thermodynamics based on classical force-fields. Three ideas will be presented. First, the application of classical hybrid Monte-Carlo simulations for quantum mechanical processes will be justified. Second, the problem of insufficient convergence properties of hybrid Monte-Carlo methods for the generation of low temperature canonical ensembles will be solved by an interpolation approach. Furthermore, it will be shown how free energy differences can be used for a rate matrix computation. The results of our numerical simulations will be compared to experimental results.
Keywords: Markov process, molecular dynamics, rate matrix
For the treatment of equilibrated molecular systems in a heat bath we
propose a transition state theory that is based on conformation dynamics.
In general, a set-based discretization of a Markov operator P does not
preserve the Markov property. In this article, we propose a discretization
method which is based on a Galerkin approach. This discretization
method preserves the Markov property of the operator and can be interpreted
as a decomposition of the state space into (fuzzy) sets. The
conformation-based transition state theory presented here can be seen as
a first step in conformation dynamics towards the computation of essential
dynamical properties of molecular systems without time-consuming
molecular dynamics simulations.