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
243.
Jensen, Per; Kraemer, Wolfgang P.
A comparison of perturbative and variational rotation-vibration energies calculated for HOC+ and C3 using the nonrigid bender and MORBID Hamiltonians
Journal of Molecular Spectroscopy, 129 (1) :172-185
1988242.
Rahman, M. M.; Becker, Eilhard; Benter, Thorsten; Schindler, Ralph N.
A Gasphase Kinetic Investigation of the System F + HNO\(_{3}\) and the Determination of Absolute Rate Constants for the Reaction of the NO\(_{3}\) Radical with CH\(_{3}\)SH, 2-Methylpropene, 1,3-Butadiene and 2,3-Dimethyl-2-Butene
Berichte der Bunsengesellschaft für physikalische Chemie, 92 (1) :91-100
1988241.
Rahman, M. M.; Becker, Eilhard; Benter, Thorsten; Schindler, Ralph N.
A Gasphase Kinetic Investigation of the System F + HNO\(_{3}\) and the Determination of Absolute Rate Constants for the Reaction of the NO\(_{3}\) Radical with CH\(_{3}\)SH, 2-Methylpropene, 1,3-Butadiene and 2,3-Dimethyl-2-Butene
Berichte der Bunsengesellschaft für physikalische Chemie, 92 (1) :91-100
1988240.
Rahman, M. M.; Becker, Eilhard; Benter, Thorsten; Schindler, Ralph N.
A Gasphase Kinetic Investigation of the System F + HNO3 and the Determination of Absolute Rate Constants for the Reaction of the NO3 Radical with CH3SH, 2-Methylpropene, 1,3-Butadiene and 2,3-Dimethyl-2-Butene
Berichte der Bunsengesellschaft für physikalische Chemie, 92 (1) :91-100
1988239.
Jensen, Per
A new morse oscillator-rigid bender internal dynamics (MORBID) Hamiltonian for triatomic molecules
Journal of Molecular Spectroscopy, 128 (2) :478-501
1988238.
Jensen, Per
A new morse oscillator-rigid bender internal dynamics (MORBID) Hamiltonian for triatomic molecules
Journal of Molecular Spectroscopy, 128 (2) :478-501
1988237.
Jensen, Per
A new morse oscillator-rigid bender internal dynamics (MORBID) Hamiltonian for triatomic molecules
Journal of Molecular Spectroscopy, 128 (2) :478-501
1988236.
Jensen, Per; Kraemer, Wolfgang P.
A variational calculation of the rotation-vibration energies for CNC\(^{+}\) and CCN\(^{+}\)
Journal of Molecular Spectroscopy, 129 (1) :216-222
1988235.
Jensen, Per; Kraemer, Wolfgang P.
A variational calculation of the rotation-vibration energies for CNC\(^{+}\) and CCN\(^{+}\)
Journal of Molecular Spectroscopy, 129 (1) :216-222
1988234.
Jensen, Per; Kraemer, Wolfgang P.
A variational calculation of the rotation-vibration energies for CNC+ and CCN+
Journal of Molecular Spectroscopy, 129 (1) :216-222
1988233.
Jensen, Per
A variational calculation of the rotation-vibration energies for H\(_{2}\)O from Ab initio data
Journal of Molecular Structure, 190 :149-161
1988232.
Jensen, Per
A variational calculation of the rotation-vibration energies for H\(_{2}\)O from Ab initio data
Journal of Molecular Structure, 190 :149-161
1988231.
Jensen, Per
A variational calculation of the rotation-vibration energies for H2O from Ab initio data
Journal of Molecular Structure, 190 :149-161
1988230.
Benter, Thorsten; Schindler, Ralph N.
Absolute rate coefficients for the reaction of NO\(_{3}\) radicals with simple dienes
Chemical Physics Letters, 145 (1) :67-70
1988229.
Benter, Thorsten; Schindler, Ralph N.
Absolute rate coefficients for the reaction of NO\(_{3}\) radicals with simple dienes
Chemical Physics Letters, 145 (1) :67-70
1988228.
Benter, Thorsten; Schindler, Ralph N.
Absolute rate coefficients for the reaction of NO3 radicals with simple dienes
Chemical Physics Letters, 145 (1) :67-70
1988227.
Jensen, Per
Calculation of rotation-vibration linestrengths for triatomic molecules using a variational approach
Journal of Molecular Spectroscopy, 132 (2) :429-457
1988226.
Jensen, Per
Calculation of rotation-vibration linestrengths for triatomic molecules using a variational approach
Journal of Molecular Spectroscopy, 132 (2) :429-457
1988225.
Jensen, Per
Calculation of rotation-vibration linestrengths for triatomic molecules using a variational approach
Journal of Molecular Spectroscopy, 132 (2) :429-457
1988224.
Heilmann, Margareta
Commutativity of operators from Baskakov-Durrmeyer type
Constructive Theory of Functions - Proceedings of the International Conference, Varna, Bulgaria, 1987, Seite 197-206
1988223.
[german] Tausch, Michael W.; Paterkiewicz, D.
Fluoreszenz und Phosphoreszenz
Praxis der Naturwissenschaften (Chemie), 36 :14
1988222.
Jensen, Per
Hamiltonians for the internal dynamics of triatomic molecules
Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 84 (9) :1315-1339
1988221.
Jensen, Per
Hamiltonians for the internal dynamics of triatomic molecules
Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 84 (9) :1315-1339
1988220.
Jensen, Per
Hamiltonians for the internal dynamics of triatomic molecules
Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 84 (9) :1315-1339
1988219.
Czech, C. M.; Kling, H.-W.; Hartkamp, H.
Kontinuierliche Derivatisierung von schwerflüchtigen Wasserinhaltsstoffen durch Periodat-Oxidation in Verbindung mit dem Contistrip-Verfahren
Fresenius' Journal of Analytical Chemistry, 332 (4) :341--344
1988