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



1991

317.

Bunker, Philip R.; Jensen, Per; Karpfen, Alfred
The ν1 + ν2 = 4 stretching overtones of the HF dimer, and H-atom exchange
Journal of Molecular Spectroscopy, 149 (2) :512-518
1991

316.

Jensen, Per; Paidarov{{\'a}}, Ivana; Vojt{í}k, Jan; Spirko, Vladim{í}r
Theoretical calculations of the nuclear quadrupole coupling in the spectra of D\(_{3}\)\(^{+}\), H\(_{2}\)D\(^{+}\), and HD\(_{2}\)\(^{+}\)
Journal of Molecular Spectroscopy, 150 (1) :137-163
1991

315.

Jensen, Per; Paidarov{{\'a}}, Ivana; Vojt{í}k, Jan; Spirko, Vladim{í}r
Theoretical calculations of the nuclear quadrupole coupling in the spectra of D\(_{3}\)\(^{+}\), H\(_{2}\)D\(^{+}\), and HD\(_{2}\)\(^{+}\)
Journal of Molecular Spectroscopy, 150 (1) :137-163
1991

314.

Jensen, Per; Paidarová, Ivana; Vojtík, Jan; Spirko, Vladimír
Theoretical calculations of the nuclear quadrupole coupling in the spectra of D3+, H2D+, and HD2+
Journal of Molecular Spectroscopy, 150 (1) :137-163
1991

313.

[german] Tausch, Michael W.; Mundt, C.; Kehlenbeck, V.
Vollständige Mineralisierung von Perchlorethylen PER
Praxis der Naturwissenschaften (Chemie), 40 :28
1991
1990

312.

Tausch, Michael W.; Kühn, S.
''Chemische Gleichgewichte - Elektrochemie'' - Diskette mit Programmen zu STOFF UND FORMEL II, Lehrbuch für die S II (Grundkurse)
Herausgeber: C. C. Buchner, Bamberg
1990

311.

Bunker, Philip R.; Jensen, Per; Wright, J. S.; Hamilton, I. P.
Ab initio rotation-vibration energies and intensities for the H\(_{2}\)F\(^{+}\) molecule
Journal of Molecular Spectroscopy, 144 (2) :310-322
1990

310.

Bunker, Philip R.; Jensen, Per; Wright, J. S.; Hamilton, I. P.
Ab initio rotation-vibration energies and intensities for the H\(_{2}\)F\(^{+}\) molecule
Journal of Molecular Spectroscopy, 144 (2) :310-322
1990

309.

Bunker, Philip R.; Jensen, Per; Wright, J. S.; Hamilton, I. P.
Ab initio rotation-vibration energies and intensities for the H2F+ molecule
Journal of Molecular Spectroscopy, 144 (2) :310-322
1990

308.

Jensen, Per; Bunker, Philip R.; Karpfen, Alfred; Kofranek, Manfred; Lischka, Hans
An ab initio calculation of the intramolecular stretching spectra for the HF dimer and its D-substituted isotopic species
The Journal of Chemical Physics, 93 (9) :6266-6280
1990

307.

Jensen, Per; Bunker, Philip R.; Karpfen, Alfred; Kofranek, Manfred; Lischka, Hans
An ab initio calculation of the intramolecular stretching spectra for the HF dimer and its D-substituted isotopic species
The Journal of Chemical Physics, 93 (9) :6266-6280
1990

306.

Jensen, Per; Bunker, Philip R.; Karpfen, Alfred; Kofranek, Manfred; Lischka, Hans
An ab initio calculation of the intramolecular stretching spectra for the HF dimer and its D-substituted isotopic species
The Journal of Chemical Physics, 93 (9) :6266-6280
1990

305.

Jensen, Per; Buenker, Robert J.; Hirsch, Gerhard; Rai, Sachchida N.
An ab initio calculation of the rotational-vibrational energies in the electronic ground state of NH\(_{2}\)
Molecular Physics, 70 (3) :443-454
1990

304.

Jensen, Per; Buenker, Robert J.; Hirsch, Gerhard; Rai, Sachchida N.
An ab initio calculation of the rotational-vibrational energies in the electronic ground state of NH\(_{2}\)
Molecular Physics, 70 (3) :443-454
1990

303.

Jensen, Per; Buenker, Robert J.; Hirsch, Gerhard; Rai, Sachchida N.
An ab initio calculation of the rotational-vibrational energies in the electronic ground state of NH2
Molecular Physics, 70 (3) :443-454
1990

302.

Bunker, Philip R.; Jensen, Per; Karpfen, Alfred; Kofranek, Manfred; Lischka, Hans
An ab initio calculation of the stretching energies for the HF dimer
The Journal of Chemical Physics, 92 (12) :7432-7440
1990

301.

Bunker, Philip R.; Jensen, Per; Karpfen, Alfred; Kofranek, Manfred; Lischka, Hans
An ab initio calculation of the stretching energies for the HF dimer
The Journal of Chemical Physics, 92 (12) :7432-7440
1990

300.

Bunker, Philip R.; Jensen, Per; Karpfen, Alfred; Kofranek, Manfred; Lischka, Hans
An ab initio calculation of the stretching energies for the HF dimer
The Journal of Chemical Physics, 92 (12) :7432-7440
1990

299.

Heilmann, Margareta; Müller, Manfred
Direct and converse results on simultaneous approximation by the method of Bernstein-Durrmeyer operators
Algorithms for approximation II, Proc. 2nd Int. Conf., Shrivenham/UK 1988, Seite 107-116
1990

298.

Fink, Ewald H.; Kruse, H.; Setzer, Klaus-Dieter; Ramsay, D. A.; Vervloet, M.
High resolution Fourier-transform spectra of the a\(^{1}\)\(\Delta\)\(_{g}\) → X\(^{3}\)\(\Sigma\)\(_{g}\)\(^{-}\), b\(^{1}\)\(\Sigma\)\(_{g}\)\(^{+}\) → X\(^{3}\)\(\Sigma\)\(_{g}\)\(^{-}\) and X\(^{1}\)\(\Sigma\)\(_{g}\)\(^{+}\) → a\(^{1}\)\(\Delta\)\(_{g}\) systems of O\(_{2}\), SO, S\(_{2}\) and isoe
Acta Physica Hungarica, 67 (1-2) :67-72
1990

297.

Fink, Ewald H.; Kruse, H.; Setzer, Klaus-Dieter; Ramsay, D. A.; Vervloet, M.
High resolution Fourier-transform spectra of the a\(^{1}\)\(\Delta\)\(_{g}\) → X\(^{3}\)\(\Sigma\)\(_{g}\)\(^{-}\), b\(^{1}\)\(\Sigma\)\(_{g}\)\(^{+}\) → X\(^{3}\)\(\Sigma\)\(_{g}\)\(^{-}\) and X\(^{1}\)\(\Sigma\)\(_{g}\)\(^{+}\) → a\(^{1}\)\(\Delta\)\(_{g}\) systems of O\(_{2}\), SO, S\(_{2}\) and isoe
Acta Physica Hungarica, 67 (1-2) :67-72
1990

296.

Fink, Ewald H.; Kruse, H.; Setzer, Klaus-Dieter; Ramsay, D. A.; Vervloet, M.
High resolution Fourier-transform spectra of the a1Δg → X3Σg-, b1Σg+ → X3Σg- and X1Σg+ → a1Δg systems of O2, SO, S2 and isoe
Acta Physica Hungarica, 67 (1-2) :67-72
1990

295.

Fink, Ewald H.; Setzer, Klaus-Dieter; Ramsay, D. A.; Vervloet, M.; Brown, John M.
High-resolution study of the A 1-X 0\(^{+}\) emission system of bismuth hydride
Journal of Molecular Spectroscopy, 142 (1) :108-116
1990

294.

Fink, Ewald H.; Setzer, Klaus-Dieter; Ramsay, D. A.; Vervloet, M.; Brown, John M.
High-resolution study of the A 1-X 0\(^{+}\) emission system of bismuth hydride
Journal of Molecular Spectroscopy, 142 (1) :108-116
1990

293.

Fink, Ewald H.; Setzer, Klaus-Dieter; Ramsay, D. A.; Vervloet, M.; Brown, John M.
High-resolution study of the A 1-X 0+ emission system of bismuth hydride
Journal of Molecular Spectroscopy, 142 (1) :108-116
1990