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
- 1997
718.
G{{\'o}}mez, P. C.; Pacios, L. F.; Jensen, Per
Fourfold Clusters of Rovibrational Energies in H\(_{2}\)Po Studied with an ab Initio Potential Energy Function
Journal of Molecular Spectroscopy, 186 (1) :99-104
1997
Herausgeber: Academic Press717.
Gómez, P. C.; Pacios, L. F.; Jensen, Per
Fourfold Clusters of Rovibrational Energies in H2Po Studied with an ab Initio Potential Energy Function
Journal of Molecular Spectroscopy, 186 (1) :99-104
1997
Herausgeber: Academic Press716.
Schindler, J. G.; Schindler, M. M.; Herna, K.; Kling, H.-W.
Glutardialdehyde and formaldehyde biosensors
Biomed. Tech. (Berl), 42 (9) :264
1997715.
Fink, Ewald H.; Ramsay, D. A.
High-resolution study of the A\verb=~= \(^{2}\)A' → X\verb=~= \(^{2}\)A'' transition of HO\(_{2}\): Analysis of the 000-000 band
Journal of Molecular Spectroscopy, 185 (2) :304-324
1997
Herausgeber: Academic Press714.
Fink, Ewald H.; Ramsay, D. A.
High-resolution study of the A\verb=~= \(^{2}\)A' → X\verb=~= \(^{2}\)A'' transition of HO\(_{2}\): Analysis of the 000-000 band
Journal of Molecular Spectroscopy, 185 (2) :304-324
1997
Herausgeber: Academic Press713.
Fink, Ewald H.; Ramsay, D. A.
High-resolution study of the A~ 2A' → X~ 2A" transition of HO2: Analysis of the 000-000 band
Journal of Molecular Spectroscopy, 185 (2) :304-324
1997
Herausgeber: Academic Press712.
Schindler, Ralph N.; Liesner, M.; Schmidt, Sven; Kirchner, Ulf; Benter, Thorsten
Identification of nascent products formed in the laser photolysis of CH\(_{3}\)OCl and HOCl at 308 nm and around 235 nm. Total Cl-atom quantum yields and the state and velocity distributions of Cl(\(^{2}\)P\(_{j}\))
Journal of Photochemistry and Photobiology A: Chemistry, 107 (1-3) :9-19
1997711.
Schindler, Ralph N.; Liesner, M.; Schmidt, Sven; Kirchner, Ulf; Benter, Thorsten
Identification of nascent products formed in the laser photolysis of CH\(_{3}\)OCl and HOCl at 308 nm and around 235 nm. Total Cl-atom quantum yields and the state and velocity distributions of Cl(\(^{2}\)P\(_{j}\))
Journal of Photochemistry and Photobiology A: Chemistry, 107 (1-3) :9-19
1997710.
Schindler, Ralph N.; Liesner, M.; Schmidt, Sven; Kirchner, Ulf; Benter, Thorsten
Identification of nascent products formed in the laser photolysis of CH3OCl and HOCl at 308 nm and around 235 nm. Total Cl-atom quantum yields and the state and velocity distributions of Cl(2Pj)
Journal of Photochemistry and Photobiology A: Chemistry, 107 (1-3) :9-19
1997709.
Chance, K. V.; Park, K.; Evenson, K. M.; Zink, L. R.; Stroh, Fred; Fink, Ewald H.; Ramsay, D. A.
Improved Molecular Constants for the Ground State of HO\(_{2}\)
Journal of Molecular Spectroscopy, 183 (2) :418
1997
Herausgeber: Academic Press708.
Chance, K. V.; Park, K.; Evenson, K. M.; Zink, L. R.; Stroh, Fred; Fink, Ewald H.; Ramsay, D. A.
Improved Molecular Constants for the Ground State of HO\(_{2}\)
Journal of Molecular Spectroscopy, 183 (2) :418
1997
Herausgeber: Academic Press707.
Chance, K. V.; Park, K.; Evenson, K. M.; Zink, L. R.; Stroh, Fred; Fink, Ewald H.; Ramsay, D. A.
Improved Molecular Constants for the Ground State of HO2
Journal of Molecular Spectroscopy, 183 (2) :418
1997
Herausgeber: Academic Press706.
Becker, Karl Heinz; Kurtenbach, Ralf; Schmidt, Frank; Wiesen, Peter
Kinetics of the Reactions of NCO Radicals with NO and NH\(_{3}\)
Berichte der Bunsengesellschaft für physikalische Chemie, 101 (1) :128-133
1997705.
Becker, Karl Heinz; Kurtenbach, Ralf; Schmidt, Frank; Wiesen, Peter
Kinetics of the Reactions of NCO Radicals with NO and NH\(_{3}\)
Berichte der Bunsengesellschaft für physikalische Chemie, 101 (1) :128-133
1997704.
Becker, Karl Heinz; Kurtenbach, Ralf; Schmidt, Frank; Wiesen, Peter
Kinetics of the Reactions of NCO Radicals with NO and NH3
Berichte der Bunsengesellschaft für physikalische Chemie, 101 (1) :128-133
1997703.
Tausch, Michael W.; Brandl, H.
Lichtbeteiligung bei chemischen Reaktionen
MNU, 50 :206
1997702.
G\"unther, Michael
Modelling transmission lines effects in integrated circuits by a mixed system of {DAEs} and {PDEs}
In I.~Troch and F.~Breitenecker, Editor, 2nd MATHMOD Vienna. Proceedings IMACS Symposium on Mathematical ModellingBand11ausArgesim Report, Seite 535--540
In I.~Troch and F.~Breitenecker, Editor
Herausgeber: TU Wien
Februar 1997701.
Günther, Michael
Modelling transmission lines effects in integrated circuits by a mixed system of DAEs and PDEs
In Troch, I. and Breitenecker, F., Editor, 2nd MATHMOD Vienna. Proceedings IMACS Symposium on Mathematical ModellingBand11ausArgesim Report 15, Seite 535–540
In Troch, I. and Breitenecker, F., Editor
Herausgeber: TU Wien
1997700.
Ehrgott, Matthias; Klamroth, Kathrin
Nonconnected efficiency graphs in multiple criteria combinatorial optimization
In Caballero, R. and Ruiz, F. and Steuer, R.E., Editor, Advances in Multiple Objective and Goal ProgrammingBand455ausLecture Notes in Economics and Mathematical Systems, Seite 140-150
In Caballero, R. and Ruiz, F. and Steuer, R.E., Editor
1997699.
Günther, Michael; Ostermann, Alexander
Numerical treatment of ordinary and algebra-differential equations
Preprint (1934)
1997
Herausgeber: Technische Hochschule Darmstadt698.
Schryber, Jeremy H.; Polyansky, Oleg L.; Jensen, Per; Tennyson, Jonathan
On the spectroscopically determined potential energy surfaces for the electronic ground states of NO\(_{2}\) and H\(_{2}\)O
Journal of Molecular Spectroscopy, 185 (2) :234-243
1997
Herausgeber: Academic Press697.
Schryber, Jeremy H.; Polyansky, Oleg L.; Jensen, Per; Tennyson, Jonathan
On the spectroscopically determined potential energy surfaces for the electronic ground states of NO\(_{2}\) and H\(_{2}\)O
Journal of Molecular Spectroscopy, 185 (2) :234-243
1997
Herausgeber: Academic Press696.
Schryber, Jeremy H.; Polyansky, Oleg L.; Jensen, Per; Tennyson, Jonathan
On the spectroscopically determined potential energy surfaces for the electronic ground states of NO2 and H2O
Journal of Molecular Spectroscopy, 185 (2) :234-243
1997
Herausgeber: Academic Press695.
Günther, M.; Hoschek, M.
ROW methods adapted to electric circuit simulation packages
Journal of Computational and Applied Mathematics, 82 (1) :159–170
1997
Herausgeber: Elsevier694.
Günther, Michael; Hoschek, Markus
ROW methods adapted to electric circuit simulation packages
Journal of computational and applied mathematics, 82 (1-2) :159--170
1997
Herausgeber: North-Holland