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  • 11
    Publication Date: 2014-02-26
    Description: In our previous work [Preprint SC 97-48] we have studied natural mechanical systems on Riemannian manifolds with a strong constraining potential. These systems establish fast nonlinear oscillations around some equilibrium manifold. Important in applications, the problem of elimination of the fast degrees of freedom, or {\em homogenization in time}, leads to determine the singular limit of infinite strength of the constraining potential. In the present paper we extend this study to systems which are subject to external forces that are non-potential, depending in a mixed way on positions {\em and}\/ velocities. We will argue that the method of weak convergence used in [1997] covers such forces if and only if they result from viscous friction and gyroscopic terms. All the results of [1997] directly extend if there is no friction transversal to the equilibrium manifold; elsewise we show that instructive modifications apply.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/postscript
    Format: application/pdf
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  • 12
    Publication Date: 2014-02-26
    Description: A new adaptive multilevel approach for linear partial differential equations is presented, which is able to handle complicated space geometries, discontinuous coefficients, inconsistent initial data. Discretization in time first (Rothe's method) with order and stepsize control is perturbed by an adaptive finite element discretization of the elliptic subproblems, whose errors are controlled independently. Thus the high standards of solving adaptively ordinary differential equations and elliptic boundary value problems are combined. A theory of time discretization in Hilbert space is developed which yields to an optimal variable order method based on a multiplicative error correction. The problem of an efficient solution of the singularly perturbed elliptic subproblems and the problem of error estimation for them can be uniquely solved within the framework of preconditioning. A Multilevel nodal basis preconditioner is derived, which allows the use of highly nonuniform triangulations. Implementation issues are discussed in detail. Numerous numerical examples in one and two space dimensions clearly show the significant perspectives opened by the new algorithmic approach. Finally an application of the method is given in the area of hyperthermia, a recent clinical method for cancer therapy.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/pdf
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  • 13
    Publication Date: 2020-05-04
    Language: English
    Type: article , doc-type:article
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  • 14
    Publication Date: 2020-12-15
    Language: English
    Type: conferenceobject , doc-type:conferenceObject
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  • 15
    Publication Date: 2020-05-04
    Language: English
    Type: book , doc-type:book
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  • 16
    Publication Date: 2020-05-04
    Language: English
    Type: book , doc-type:book
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  • 17
    Publication Date: 2014-02-26
    Description: In this paper it is shown that for highly nonuniformly refined triangulations the condition number of the BPX preconditioner for elliptic finite element problems grows at most linearly in the depth of refinement. This is achieved by viewing the computational available version of the BPX preconditioner as an abstract additive Schwarz method with exact solvers. {\bf AMS CLASSIFICATION:} 65F10, 65F35, 65N20, 65N30.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
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  • 18
    Publication Date: 2014-02-26
    Description: This paper presents a mathematical derivation of a model for quantum-classical molecular dynamics (QCMD) as a {\em partial} classical limit of the full Schrödinger equation. This limit is achieved in two steps: separation of the full wavefunction and short wave asymptotics for its ``classical'' part. Both steps can be rigorously justified under certain smallness assumptions. Moreover, the results imply that neither the time-dependent self-consistent field method nor mixed quantum-semi-classical models lead to better approximations than QCMD since they depend on the separation step, too. On the other hand, the theory leads to a characterization of the critical situations in which the models are in danger of largely deviating from the solution of the full Schrödinger equation. These critical situations are exemplified in an illustrative numerical simulation: the collinear collision of an Argon atom with a harmonic quantum oscillator.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
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  • 19
    Publication Date: 2014-02-26
    Description: The interaction potential of molecular systems which are typically used in molecular dynamics can be split into two parts of essentially different stiffness. The strong part of the potential forces the solution of the equations of motion to oscillate 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). However, the naive way of doing this via holonomic constraints is bound to produce incorrect results. The paper presents a mathematically rigorous discussion of the limit situation in which the stiffness of the strong part of the potential is increased to infinity. It is demonstrated that the average of the limit solution indeed obeys a constrained Hamiltonian system but with a {\em corrected soft potential}. An explicit formula for the additive potential correction is given and its significant contribution is demonstrated in an illustrative example. It appears that this correcting potential is definitely not identical with the Fixman-potential as was repeatedly assumed in the literature.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
    Format: application/postscript
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  • 20
    Publication Date: 2014-02-26
    Description: The paper studies Hamiltonian systems with a strong potential forcing the solutions to oscillate on a very small time scale. In particular, we are interested in the limit situation where the size $\epsilon$ of this small time scale tends to zero but the velocity components remain oscillating with an amplitude variation of order ${\rm O}(1)$. The process of establishing an effective initial value problem for the limit positions will be called {\em homogenization} of the Hamiltonian system. This problem occurs in mechanics as the problem of realization of holonomic constraints, in plasma physics as the problem of guiding center motion, in the simulation of biomolecules as the so called smoothing problem. We suggest the systematic use of the notion of {\em weak convergence} in order to approach this problem. This methodology helps to establish unified and short proofs of the known results which throw light on the inherent structure of the problem. Moreover, we give a careful and critical review of the literature.
    Keywords: ddc:000
    Language: English
    Type: reportzib , doc-type:preprint
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