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



1992

380.

Becker, Karl Heinz; Engelhardt, B.; Geiger, Harald; Kurtenbach, Ralf; Schrey, G.; Wiesen, Peter
Temperature dependence of the CH+N2 reaction at low total pressure
Chemical Physics Letters, 195 (4) :322-328
1992

379.

Benter, Thorsten; Becker, Eilhard; Wille, Uta; Rahman, M. M.; Schindler, Ralph N.
The Determination of Rate Constants for the Reactions of Some Alkenes with the NO\(_{3}\) Radical
Berichte der Bunsengesellschaft für physikalische Chemie, 96 (6) :769-775
1992

378.

Benter, Thorsten; Becker, Eilhard; Wille, Uta; Rahman, M. M.; Schindler, Ralph N.
The Determination of Rate Constants for the Reactions of Some Alkenes with the NO\(_{3}\) Radical
Berichte der Bunsengesellschaft für physikalische Chemie, 96 (6) :769-775
1992

377.

Benter, Thorsten; Becker, Eilhard; Wille, Uta; Rahman, M. M.; Schindler, Ralph N.
The Determination of Rate Constants for the Reactions of Some Alkenes with the NO3 Radical
Berichte der Bunsengesellschaft für physikalische Chemie, 96 (6) :769-775
1992

376.

Ziebarth, K.; Breidohr, R.; Shestakov, Oleg; Fink, Ewald H.
The X\(_{2}\) \(^{2}\)\(\Pi\)\(_{3/2}\) → X\(_{1}\) \(^{2}\)\(\Pi\)\(_{1/2}\) electronic band systems of lead monohalides in the near infrared
Chemical Physics Letters, 190 (3-4) :271-278
1992

375.

Ziebarth, K.; Breidohr, R.; Shestakov, Oleg; Fink, Ewald H.
The X\(_{2}\) \(^{2}\)\(\Pi\)\(_{3/2}\) → X\(_{1}\) \(^{2}\)\(\Pi\)\(_{1/2}\) electronic band systems of lead monohalides in the near infrared
Chemical Physics Letters, 190 (3-4) :271-278
1992

374.

Ziebarth, K.; Breidohr, R.; Shestakov, Oleg; Fink, Ewald H.
The X2 2Π3/2 → X1 2Π1/2 electronic band systems of lead monohalides in the near infrared
Chemical Physics Letters, 190 (3-4) :271-278
1992

373.

Barone, Vincenzo; Jensen, Per; Minichino, Camilla
Vibro-rotational analysis of Si\(_{2}\)C from an ab initio potential energy surface. A comparison between perturbative and variational methods
Journal of Molecular Spectroscopy, 154 (2) :252-264
1992

372.

Barone, Vincenzo; Jensen, Per; Minichino, Camilla
Vibro-rotational analysis of Si\(_{2}\)C from an ab initio potential energy surface. A comparison between perturbative and variational methods
Journal of Molecular Spectroscopy, 154 (2) :252-264
1992

371.

Barone, Vincenzo; Jensen, Per; Minichino, Camilla
Vibro-rotational analysis of Si2C from an ab initio potential energy surface. A comparison between perturbative and variational methods
Journal of Molecular Spectroscopy, 154 (2) :252-264
1992
1991

370.

Fink, Ewald H.; Setzer, Klaus-Dieter; Ramsay, D. A.; Vervloet, M.
A new band spectrum of BiO in the near-infrared region
Chemical Physics Letters, 179 (1-2) :103-108
1991

369.

Fink, Ewald H.; Setzer, Klaus-Dieter; Ramsay, D. A.; Vervloet, M.
A new band spectrum of BiO in the near-infrared region
Chemical Physics Letters, 179 (1-2) :103-108
1991

368.

Fink, Ewald H.; Setzer, Klaus-Dieter; Ramsay, D. A.; Vervloet, M.
A new band spectrum of BiO in the near-infrared region
Chemical Physics Letters, 179 (1-2) :103-108
1991

367.

Becker, Eilhard; Benter, Thorsten; Kampf, R.; Schindler, Ralph N.; Wille, Uta
A Redetermination of the Rate Constant of the Reaction F + HNO\(_{3}\) → HF + NO\(_{3}\)
Berichte der Bunsengesellschaft für physikalische Chemie, 95 (10) :1168-1173
1991

366.

Becker, Eilhard; Benter, Thorsten; Kampf, R.; Schindler, Ralph N.; Wille, Uta
A Redetermination of the Rate Constant of the Reaction F + HNO\(_{3}\) → HF + NO\(_{3}\)
Berichte der Bunsengesellschaft für physikalische Chemie, 95 (10) :1168-1173
1991

365.

Becker, Eilhard; Benter, Thorsten; Kampf, R.; Schindler, Ralph N.; Wille, Uta
A Redetermination of the Rate Constant of the Reaction F + HNO3 → HF + NO3
Berichte der Bunsengesellschaft für physikalische Chemie, 95 (10) :1168-1173
1991

364.

Jensen, Per; Bunker, Philip R.; Karpfen, Alfred
An ab initio calculation of the nonadiabatic effect on the tunneling splitting in vibrationally excited (HF)\(_{2}\)
Journal of Molecular Spectroscopy, 148 (2) :385-390
1991

363.

Jensen, Per; Bunker, Philip R.; Karpfen, Alfred
An ab initio calculation of the nonadiabatic effect on the tunneling splitting in vibrationally excited (HF)\(_{2}\)
Journal of Molecular Spectroscopy, 148 (2) :385-390
1991

362.

Jensen, Per; Bunker, Philip R.; Karpfen, Alfred
An ab initio calculation of the nonadiabatic effect on the tunneling splitting in vibrationally excited (HF)2
Journal of Molecular Spectroscopy, 148 (2) :385-390
1991

361.

Jensen, Per; Marshall, Mark D.; Bunker, Philip R.; Karpfen, Alfred
An ab initio close-coupling calculation of the lower vibrational energies of the HCl dimer
Chemical Physics Letters, 180 (6) :594-600
1991

360.

Jensen, Per; Marshall, Mark D.; Bunker, Philip R.; Karpfen, Alfred
An ab initio close-coupling calculation of the lower vibrational energies of the HCl dimer
Chemical Physics Letters, 180 (6) :594-600
1991

359.

Jensen, Per; Marshall, Mark D.; Bunker, Philip R.; Karpfen, Alfred
An ab initio close-coupling calculation of the lower vibrational energies of the HCl dimer
Chemical Physics Letters, 180 (6) :594-600
1991

358.

Marshall, Mark D.; Jensen, Per; Bunker, Philip R.
An ab initio close-coupling calculation of the lower vibrational energies of the HF dimer
Chemical Physics Letters, 176 (3-4) :255-260
1991

357.

Marshall, Mark D.; Jensen, Per; Bunker, Philip R.
An ab initio close-coupling calculation of the lower vibrational energies of the HF dimer
Chemical Physics Letters, 176 (3-4) :255-260
1991

356.

Marshall, Mark D.; Jensen, Per; Bunker, Philip R.
An ab initio close-coupling calculation of the lower vibrational energies of the HF dimer
Chemical Physics Letters, 176 (3-4) :255-260
1991