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



1995

543.

Günther, M.; Lehn, J.; Rentrop, P.; Rettig, S.; Simeon, B.
Wissenschaftliches Rechnen aus der Sicht der Mathematik
Thema Forschung 2/95, 2 :26–35
1995
Herausgeber: Technische Hochschule Darmstadt

542.

G\"unther, Michael; Lehn, J.; Rentrop, P.; Rettig, S.; Simeon, B.
Wissenschaftliches Rechnen aus der Sicht der Mathematik
Thema Forschung 2/95, TH Darmstadt, 2 :26--35
1995
1994

541.

Jensen, Per; Tashkun, Sergey A.; Tyuterev, Vladimir G.
A Refined Potential Energy Surface for the Electronic Ground State of the Water Molecule
Journal of Molecular Spectroscopy, 168 (2) :271-289
1994
Herausgeber: Academic Press

540.

Jensen, Per; Tashkun, Sergey A.; Tyuterev, Vladimir G.
A Refined Potential Energy Surface for the Electronic Ground State of the Water Molecule
Journal of Molecular Spectroscopy, 168 (2) :271-289
1994
Herausgeber: Academic Press

539.

Jensen, Per; Tashkun, Sergey A.; Tyuterev, Vladimir G.
A Refined Potential Energy Surface for the Electronic Ground State of the Water Molecule
Journal of Molecular Spectroscopy, 168 (2) :271-289
1994
Herausgeber: Academic Press

538.

Polyansky, Oleg L.; Jensen, Per; Tennyson, Jonathan
A spectroscopically determined potential energy surface for the ground state of H\(_{2}\)\(^{16}\)O: A new level of accuracy
The Journal of Chemical Physics, 101 (9) :7651-7657
1994

537.

Polyansky, Oleg L.; Jensen, Per; Tennyson, Jonathan
A spectroscopically determined potential energy surface for the ground state of H\(_{2}\)\(^{16}\)O: A new level of accuracy
The Journal of Chemical Physics, 101 (9) :7651-7657
1994

536.

Polyansky, Oleg L.; Jensen, Per; Tennyson, Jonathan
A spectroscopically determined potential energy surface for the ground state of H216O: A new level of accuracy
The Journal of Chemical Physics, 101 (9) :7651-7657
1994

535.

Kraemer, Wolfgang P.; Jensen, Per; Bunker, Philip R.
An ab initio calculation of the vibronic energies of the CH\(_{2}\)\(^{+}\) molecule
Canadian Journal of Physics, 72 (11-12) :871-878
1994
Herausgeber: NRC Research Press Ottawa, Canada

534.

Kraemer, Wolfgang P.; Jensen, Per; Bunker, Philip R.
An ab initio calculation of the vibronic energies of the CH\(_{2}\)\(^{+}\) molecule
Canadian Journal of Physics, 72 (11-12) :871-878
1994
Herausgeber: NRC Research Press Ottawa, Canada

533.

Kraemer, Wolfgang P.; Jensen, Per; Bunker, Philip R.
An ab initio calculation of the vibronic energies of the CH2+ molecule
Canadian Journal of Physics, 72 (11-12) :871-878
1994
Herausgeber: NRC Research Press Ottawa, Canada

532.

Tausch, Michael W.
Atom, Molekül, Mol - eine Schulbuchsynopse über 80 Jahre
Praxis der Naturwissenschaften (Chemie), 43 (7) :32
1994

531.

Günther, M.
Charge-oriented modelling of electric circuits and Rosenbrock-Wanner methods
Journal of Computing and Information, 4 :41–53
1994

530.

Alml{ö}f, Jan; Jensen, Per; Northrup, F. J.; Rohlfing, Celeste Michael; Rohlfing, E. A.; Sears, T. J.
Comment on ''The \(\nu\)\(_{1}\) + \(\nu\)\(_{3}\) combination mode of C\(_{3}\) in Ar and Kr matrices: Evidence for a bent structure'' [J. Chem. Phys. 99, 7371 (1993)]
The Journal of Chemical Physics, 101 (6) :5413-5413
1994

529.

Alml{ö}f, Jan; Jensen, Per; Northrup, F. J.; Rohlfing, Celeste Michael; Rohlfing, E. A.; Sears, T. J.
Comment on ''The \(\nu\)\(_{1}\) + \(\nu\)\(_{3}\) combination mode of C\(_{3}\) in Ar and Kr matrices: Evidence for a bent structure'' [J. Chem. Phys. 99, 7371 (1993)]
The Journal of Chemical Physics, 101 (6) :5413-5413
1994

528.

Almlöf, Jan; Jensen, Per; Northrup, F. J.; Rohlfing, Celeste Michael; Rohlfing, E. A.; Sears, T. J.
Comment on "The ν1 + ν3 combination mode of C3 in Ar and Kr matrices: Evidence for a bent structure" [J. Chem. Phys. 99, 7371 (1993)]
The Journal of Chemical Physics, 101 (6) :5413-5413
1994

527.

Denk, Georg; Selting, Petra A
Efficient numerical methods in electronic circuit simulation
Report TUM-M9413
1994
Herausgeber: Technische Universität München

526.

Denk, Georg; Selting, Petra A
Efficient numerical methods in electronic circuit simulation
1994

525.

Tausch, Michael W.; Wambach, H.
Entropie - was ist wissenschaftlich vertretbar und didaktisch sinnvoll?
Praxis der Naturwissenschaften (Chemie), 43 (2) :35
1994

524.

Skov, H.; Benter, Thorsten; Schindler, Ralph N.; Hjorth, J.; Restelli, G.
Epoxide formation in the reactions of the nitrate radical with 2,3-dimethyl-2-butene, cis- and trans-2-butene and isoprene
Atmospheric Environment, 28 (9) :1583-1592
1994

523.

Skov, H.; Benter, Thorsten; Schindler, Ralph N.; Hjorth, J.; Restelli, G.
Epoxide formation in the reactions of the nitrate radical with 2,3-dimethyl-2-butene, cis- and trans-2-butene and isoprene
Atmospheric Environment, 28 (9) :1583-1592
1994

522.

Skov, H.; Benter, Thorsten; Schindler, Ralph N.; Hjorth, J.; Restelli, G.
Epoxide formation in the reactions of the nitrate radical with 2,3-dimethyl-2-butene, cis- and trans-2-butene and isoprene
Atmospheric Environment, 28 (9) :1583-1592
1994

521.

Kozin, Igor N.; Jensen, Per
Fourfold clusters of rovibrational energy levels for H\(_{2}\)S studied with a potential energy surface derived from experiment
Journal of Molecular Spectroscopy, 163 (2) :483-509
1994
Herausgeber: Academic Press

520.

Kozin, Igor N.; Jensen, Per
Fourfold clusters of rovibrational energy levels for H\(_{2}\)S studied with a potential energy surface derived from experiment
Journal of Molecular Spectroscopy, 163 (2) :483-509
1994
Herausgeber: Academic Press

519.

Kozin, Igor N.; Jensen, Per
Fourfold clusters of rovibrational energy levels for H2S studied with a potential energy surface derived from experiment
Journal of Molecular Spectroscopy, 163 (2) :483-509
1994
Herausgeber: Academic Press