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



1988

217.

Wildt, J{ü}rgen; Bednarek, G.; Fink, Ewald H.; Wayne, Richard P.
Laser excitation of O\(_{2}\)(b\(^{1}\)\(\Sigma\)\(_{g}\)\(^{+}\), v'=0,1,2) - rates and channels of energy transfer and quenching
Chemical Physics, 122 (3) :463-470
1988

216.

Wildt, Jürgen; Bednarek, G.; Fink, Ewald H.; Wayne, Richard P.
Laser excitation of O2(b1Σg+, v'=0,1,2) - rates and channels of energy transfer and quenching
Chemical Physics, 122 (3) :463-470
1988

215.

Heilmann, Margareta
Lp-saturation of some modified Bernstein operators
Journal of Approximation Theory, 54 (3) :260-273
1988
ISSN: 0021-9045

214.

Weinmüller, E.; Winkler, E.
Path-following Algorithm for Singular Boundary Value Problems
ZAMM, 68 :527--537
1988

213.

Becker, Karl Heinz; Brockmann, Klaus Josef; Wiesen, Peter
Spectroscopic identification of C(\(^{3}\)P) atoms in halogenomethane + H flame systems and measurements of C(\(^{3}\)P) reaction rate constants by two-photon laser-induced fluorescence
Journal of the Chemical Society, Faraday Transactions 2, 84 (5) :455-461
1988

212.

Becker, Karl Heinz; Brockmann, Klaus Josef; Wiesen, Peter
Spectroscopic identification of C(\(^{3}\)P) atoms in halogenomethane + H flame systems and measurements of C(\(^{3}\)P) reaction rate constants by two-photon laser-induced fluorescence
Journal of the Chemical Society, Faraday Transactions 2, 84 (5) :455-461
1988

211.

Becker, Karl Heinz; Brockmann, Klaus Josef; Wiesen, Peter
Spectroscopic identification of C(3P) atoms in halogenomethane + H flame systems and measurements of C(3P) reaction rate constants by two-photon laser-induced fluorescence
Journal of the Chemical Society, Faraday Transactions 2, 84 (5) :455-461
1988

210.

Fink, Ewald H.; Setzer, Klaus-Dieter; Kottsieper, U.; Ramsay, D. A.; Vervloet, M.
The a\(^{1}\)\(\Delta\)(a2)-X\(^{3}\)\(\Sigma\)\(^{-}\)(X\(_{2}\)1) electronic band system of selenium monoxide
Journal of Molecular Spectroscopy, 131 (1) :127-132
1988

209.

Fink, Ewald H.; Setzer, Klaus-Dieter; Kottsieper, U.; Ramsay, D. A.; Vervloet, M.
The a\(^{1}\)\(\Delta\)(a2)-X\(^{3}\)\(\Sigma\)\(^{-}\)(X\(_{2}\)1) electronic band system of selenium monoxide
Journal of Molecular Spectroscopy, 131 (1) :127-132
1988

208.

Fink, Ewald H.; Setzer, Klaus-Dieter; Kottsieper, U.; Ramsay, D. A.; Vervloet, M.
The a1Δ(a2)-X3Σ-(X21) electronic band system of selenium monoxide
Journal of Molecular Spectroscopy, 131 (1) :127-132
1988

207.

Jensen, Per; Bunker, Philip R.
The potential surface and stretching frequencies X\verb=~=\(^{3}\)B\(_{1}\) methylene (CH\(_{2}\)) determined from experiment using the Morse oscillator-rigid bender internal dynamics Hamiltonian
The Journal of Chemical Physics, 89 (3) :1327-1332
1988

206.

Jensen, Per; Bunker, Philip R.
The potential surface and stretching frequencies X\verb=~=\(^{3}\)B\(_{1}\) methylene (CH\(_{2}\)) determined from experiment using the Morse oscillator-rigid bender internal dynamics Hamiltonian
The Journal of Chemical Physics, 89 (3) :1327-1332
1988

205.

Jensen, Per; Bunker, Philip R.
The potential surface and stretching frequencies X~3B1 methylene (CH2) determined from experiment using the Morse oscillator-rigid bender internal dynamics Hamiltonian
The Journal of Chemical Physics, 89 (3) :1327-1332
1988
1987

204.

Spirko, Vladim{í}r; Cejchan, A.; Jensen, Per
A new Morse-oscillator based Hamiltonian for H\(_{3}\)\(^{+}\): Explicit expressions for some vibrational matrix elements
Journal of Molecular Spectroscopy, 124 (2) :430-436
1987

203.

Spirko, Vladim{í}r; Cejchan, A.; Jensen, Per
A new Morse-oscillator based Hamiltonian for H\(_{3}\)\(^{+}\): Explicit expressions for some vibrational matrix elements
Journal of Molecular Spectroscopy, 124 (2) :430-436
1987

202.

Spirko, Vladimír; Cejchan, A.; Jensen, Per
A new Morse-oscillator based Hamiltonian for H3+: Explicit expressions for some vibrational matrix elements
Journal of Molecular Spectroscopy, 124 (2) :430-436
1987

201.

McLean, A. D.; Bunker, Philip R.; Escribano, R. M.; Jensen, Per
An ab initio calculation of \(\nu\)\(_{1}\) and \(\nu\)\(_{3}\) for triplet methylene (X\verb=~=\(^{3}\)B\(_{1}\) CH\(_{2}\)) and the determination of the vibrationless singlet-triplet splitting Te (a\verb=~=\(^{1}\)A\(_{1}\))
The Journal of Chemical Physics, 87 (4) :2166-2169
1987

200.

McLean, A. D.; Bunker, Philip R.; Escribano, R. M.; Jensen, Per
An ab initio calculation of \(\nu\)\(_{1}\) and \(\nu\)\(_{3}\) for triplet methylene (X\verb=~=\(^{3}\)B\(_{1}\) CH\(_{2}\)) and the determination of the vibrationless singlet-triplet splitting Te (a\verb=~=\(^{1}\)A\(_{1}\))
The Journal of Chemical Physics, 87 (4) :2166-2169
1987

199.

Jensen, Per; Bunker, Philip R.; McLean, A. D.
An ab initio calculation of the rotation-vibration energies of singlet and triplet NH\(_{2}\)\(^{+}\) using the morbid Hamiltonian
Chemical Physics Letters, 141 (1-2) :53-57
1987

198.

Jensen, Per; Bunker, Philip R.; McLean, A. D.
An ab initio calculation of the rotation-vibration energies of singlet and triplet NH\(_{2}\)\(^{+}\) using the morbid Hamiltonian
Chemical Physics Letters, 141 (1-2) :53-57
1987

197.

Jensen, Per; Bunker, Philip R.; McLean, A. D.
An ab initio calculation of the rotation-vibration energies of singlet and triplet NH2+ using the morbid Hamiltonian
Chemical Physics Letters, 141 (1-2) :53-57
1987

196.

McLean, A. D.; Bunker, Philip R.; Escribano, R. M.; Jensen, Per
An ab initio calculation of ν1 and ν3 for triplet methylene (X~3B1 CH2) and the determination of the vibrationless singlet-triplet splitting Te (a~1A1)
The Journal of Chemical Physics, 87 (4) :2166-2169
1987

195.

Heilmann, Margareta
Approximation auf [0, ∞) durch das Verfahren der Operatoren vom Baskakov-Durrmeyer Typ
Universität Dortmund
1987

194.

Bunker, Philip R.; Jensen, Per; Kraemer, Wolfgang P.; Beardsworth, R.
Calculated rotation-vibration energies for HOC\(^{+}\)
Journal of Molecular Spectroscopy, 121 (2) :450-452
1987

193.

Bunker, Philip R.; Jensen, Per; Kraemer, Wolfgang P.; Beardsworth, R.
Calculated rotation-vibration energies for HOC\(^{+}\)
Journal of Molecular Spectroscopy, 121 (2) :450-452
1987