Applied and Computational Mathematics (ACM)

Artificial Boundary Conditions

When computing numerically the solution of a partial differential equation in an unbounded domain usually artificial boundaries are introduced to limit the computational domain. Special boundary conditions are derived at this artificial boundaries to approximate the exact whole-space solution. If the solution of the problem on the bounded domain is equal to the whole-space solution (restricted to the computational domain) these boundary conditions are called transparent boundary conditions (TBCs).

We are concerned with TBCs for general Schrödinger-type pseudo-differential equations arising from `parabolic' equation (PE) models which have been widely used for one-way wave propagation problems in various application areas, e.g. (underwater) acoustics, seismology, optics and plasma physics. As a special case the Schrödinger equation of quantum mechanics is included.

Existing discretizations of these TBCs induce numerical reflections at this artificial boundary and also may destroy the stability of the used finite difference method. These problems do not occur when using a so-called discrete TBC which is derived from the fully discretized whole-space problem. This discrete TBC is reflection-free and conserves the stability properties of the whole-space scheme. We point out that the superiority of discrete TBCs over other discretizations of TBCs is not restricted to the presented special types of partial differential equations or to our particular interior discretization scheme.

Another problem is the high numerical effort. Since the discrete TBC includes a convolution with respect to time with a weakly decaying kernel, its numerical evaluation becomes very costly for long-time simulations. As a remedy we construct new approximative TBCs involving exponential sums as an approximation to the convolution kernel. This special approximation enables us to use a fast evaluation of the convolution type boundary condition.

Finally, to illustrate the broad range of applicability of our approach we derived efficient discrete artificial boundary conditions for the Black-Scholes equation of American options.

Software

Our approach was implemented by C.A. Moyer in the QMTools software package for quantum mechanical applications.

Publications



2000

893.

Tyuterev, Vladimir G.; Tashkun, Sergey A.; Schwenke, D. W.; Jensen, Per; Cours, T.; Barbe, Alain; Jacon, M.
Variational EKE-calculations of rovibrational energies of the ozone molecule from an empirical potential function
Chemical Physics Letters, 316 (3-4) :271-279
2000

892.

Tyuterev, Vladimir G.; Tashkun, Sergey A.; Schwenke, D. W.; Jensen, Per; Cours, T.; Barbe, Alain; Jacon, M.
Variational EKE-calculations of rovibrational energies of the ozone molecule from an empirical potential function
Chemical Physics Letters, 316 (3-4) :271-279
2000

891.

Schneider, Gisbert; Clément-Chomienne, Odile; Hilfiger, Laurence; Schneider, Petra; Kirsch, Stefan; Böhm, Hans-Joachim; Neidhart, Werner
Virtual Screening for Bioactive Molecules by Evolutionary De Novo Design
Angewandte Chemie, 39 (22) :4130–4133
2000
ISSN: 14337851, 15213773
1999

890.

P. Schmitz, R.; Eisel, C.; Korn, S.; Tausch, Michael W.
''Chemie interaktiv'', Multimedia CD mit Lernsoftware für Schülerinnen und Schüler
Online
1999

889.

Eisel, C.; Korn, S.; Schmitz, R.-P.; Tausch, Michael W.
''Duisburger Chemiedidaktik im WWW'' (Materialien für den Chemieunterricht, Präsentationen zu Vorträgen im Rahmen der Lehrerfortbildung u.a.)
Online
1999

888.

Chudej, K.; Günther, M.
A global state space approach for the efficient numerical solution of state-constrained trajectory optimization problems
Journal of Optimization Theory and Applications, 103 (1) :75–93
1999
Herausgeber: Springer New York

887.

Chudej, K.; G\"unther, Michael
A global state space approach for the efficient numerical solution of state-constrained trajectory optimization problems
J. Optim. Theory Appl., 103 (1) :75--93
1999

886.

Geiger, Harald; Wiesen, Peter; Becker, Karl Heinz
A product study of the reaction of CH radicals with nitric oxide at 298 K
Physical Chemistry Chemical Physics, 1 (24) :5601-5606
1999

885.

Geiger, Harald; Wiesen, Peter; Becker, Karl Heinz
A product study of the reaction of CH radicals with nitric oxide at 298 K
Physical Chemistry Chemical Physics, 1 (24) :5601-5606
1999

884.

Geiger, Harald; Wiesen, Peter; Becker, Karl Heinz
A product study of the reaction of CH radicals with nitric oxide at 298 K
Physical Chemistry Chemical Physics, 1 (24) :5601-5606
1999

883.

Osmann, Gerald; Bunker, Philip R.; Jensen, Per; Buenker, Robert J.; Gu, Jian-ping; Hirsch, Gerhard
A Theoretical Investigation of the Renner Interactions and Magnetic Dipole Transitions in the A\verb=~=-X\verb=~= Electronic Band System of HO\(_{2}\)
Journal of Molecular Spectroscopy, 197 (2) :262-274
1999
Herausgeber: Academic Press

882.

Osmann, Gerald; Bunker, Philip R.; Jensen, Per; Buenker, Robert J.; Gu, Jian-ping; Hirsch, Gerhard
A Theoretical Investigation of the Renner Interactions and Magnetic Dipole Transitions in the A\verb=~=-X\verb=~= Electronic Band System of HO\(_{2}\)
Journal of Molecular Spectroscopy, 197 (2) :262-274
1999
Herausgeber: Academic Press

881.

Osmann, Gerald; Bunker, Philip R.; Jensen, Per; Buenker, Robert J.; Gu, Jian-ping; Hirsch, Gerhard
A Theoretical Investigation of the Renner Interactions and Magnetic Dipole Transitions in the A~-X~ Electronic Band System of HO2
Journal of Molecular Spectroscopy, 197 (2) :262-274
1999
Herausgeber: Academic Press

880.

Benter, Thorsten; Appel, Matthew F.; Garnica, R. M.; Schmidt, Sven; Schindler, Ralph N.
Atmospheric pressure laser ionization mass spectrometry (APLI MS): Potential analytical applications in medical diagnostics and environmental chemistry.
Abstracts of Papers of The Americal Chemical Society, 218 (1) :U174-U175
1999

879.

Benter, Thorsten; Appel, Matthew F.; Garnica, R. M.; Schmidt, Sven; Schindler, Ralph N.
Atmospheric pressure laser ionization mass spectrometry (APLI MS): Potential analytical applications in medical diagnostics and environmental chemistry.
Abstracts of Papers of The Americal Chemical Society, 218 (1) :U174-U175
1999

878.

Benter, Thorsten; Appel, Matthew F.; Garnica, R. M.; Schmidt, Sven; Schindler, Ralph N.
Atmospheric pressure laser ionization mass spectrometry (APLI MS): Potential analytical applications in medical diagnostics and environmental chemistry.
Abstracts of Papers of The Americal Chemical Society, 218 (1) :U174-U175
1999

877.

Schmidt, Sven; Appel, Matthew F.; Garnica, R. M.; Schindler, Ralph N.; Benter, Thorsten
Atmospheric Pressure Laser Ionization. An Analytical Technique for Highly Selective Detection of Ultralow Concentrations in the Gas Phase
Analytical Chemistry, 71 (17) :3721-3729
1999

876.

Schmidt, Sven; Appel, Matthew F.; Garnica, R. M.; Schindler, Ralph N.; Benter, Thorsten
Atmospheric Pressure Laser Ionization. An Analytical Technique for Highly Selective Detection of Ultralow Concentrations in the Gas Phase
Analytical Chemistry, 71 (17) :3721-3729
1999

875.

Schmidt, Sven; Appel, Matthew F.; Garnica, R. M.; Schindler, Ralph N.; Benter, Thorsten
Atmospheric Pressure Laser Ionization. An Analytical Technique for Highly Selective Detection of Ultralow Concentrations in the Gas Phase
Analytical Chemistry, 71 (17) :3721-3729
1999

874.

Günther, M.; Feldmann, U.
CAD-based electric circuit modeling in industry I: mathematical structure and index of network equations
Surveys on Mathematics for Industry, 8 :97–129
1999
Herausgeber: Springer

873.

Günther, M.; Feldmann, U.
CAD-based electric circuit modeling in industry II: impact of circuit configurations and parameters
Surveys on Mathematics for Industry, 8 :131–157
1999
Herausgeber: Springer

872.

Caldwell, Tracy E.; Foster, Krishna L.; Benter, Thorsten; Langer, Sarka; Hemminger, John C.; Finlayson-Pitts, Barbara J.
Characterization of HOCl Using Atmospheric Pressure Ionization Mass Spectrometry
The Journal of Physical Chemistry A, 103 (41) :8231-8238
1999

871.

Caldwell, Tracy E.; Foster, Krishna L.; Benter, Thorsten; Langer, Sarka; Hemminger, John C.; Finlayson-Pitts, Barbara J.
Characterization of HOCl Using Atmospheric Pressure Ionization Mass Spectrometry
The Journal of Physical Chemistry A, 103 (41) :8231-8238
1999

870.

Caldwell, Tracy E.; Foster, Krishna L.; Benter, Thorsten; Langer, Sarka; Hemminger, John C.; Finlayson-Pitts, Barbara J.
Characterization of HOCl Using Atmospheric Pressure Ionization Mass Spectrometry
The Journal of Physical Chemistry A, 103 (41) :8231-8238
1999

869.

Jacob, Birgit; Winkin, Joseph; Zwart, Hans
Continuity of the spectral factorization on a vertical strip
Systems Control Lett., 37 (4) :183--192
1999