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
- 1983
67.
Jensen, Per
The nonrigid bender Hamiltonian for calculating the rotation-vibration energy levels of a triatomic molecule
Computer Physics Reports, 1 (1) :1-55
198366.
Jensen, Per
The nonrigid bender Hamiltonian for calculating the rotation-vibration energy levels of a triatomic molecule
Computer Physics Reports, 1 (1) :1-55
198365.
Holstein, K. J.; Fink, Ewald H.; Zabel, Friedhelm
The ν3 vibration of electronically excited HO2(A2A')
Journal of Molecular Spectroscopy, 99 (1) :231-234
1983- 1982
64.
Winter, R.; Barnes, Ian; Fink, Ewald H.; Wildt, J{ü}rgen; Zabel, Friedhelm
b\(^{1}\)\(\Sigma\)\(^{+}\) and a\(^{1}\)\(\Delta\) emissions from group VI-VI diatomic molecules b0\(_{g}\)\(^{+}\) → X\(^{2}\)1\(_{g}\) emissions of Se\(_{2}\) and Te\(_{2}\)
Chemical Physics Letters, 86 (2) :118-122
198263.
Winter, R.; Barnes, Ian; Fink, Ewald H.; Wildt, J{ü}rgen; Zabel, Friedhelm
b\(^{1}\)\(\Sigma\)\(^{+}\) and a\(^{1}\)\(\Delta\) emissions from group VI-VI diatomic molecules b0\(_{g}\)\(^{+}\) → X\(^{2}\)1\(_{g}\) emissions of Se\(_{2}\) and Te\(_{2}\)
Chemical Physics Letters, 86 (2) :118-122
198262.
Winter, R.; Barnes, Ian; Fink, Ewald H.; Wildt, J{ü}rgen; Zabel, Friedhelm
b\(^{1}\)\(\Sigma\)\(^{+}\) and a\(^{1}\)\(\Delta\) emissions from group VI-VI diatomic molecules: b0\(^{+}\) → X\(_{1}\)0\(^{+}\), X\(_{2}\)1 emissions of TeO and TeS
Journal of Molecular Structure, 80 :75-82
198261.
Winter, R.; Barnes, Ian; Fink, Ewald H.; Wildt, J{ü}rgen; Zabel, Friedhelm
b\(^{1}\)\(\Sigma\)\(^{+}\) and a\(^{1}\)\(\Delta\) emissions from group VI-VI diatomic molecules: b0\(^{+}\) → X\(_{1}\)0\(^{+}\), X\(_{2}\)1 emissions of TeO and TeS
Journal of Molecular Structure, 80 :75-82
198260.
Kruse, H.; Winter, R.; Fink, Ewald H.; Wildt, J{ü}rgen; Zabel, Friedhelm
b\(^{1}\)\(\Sigma\)\(^{+}\) emissions from group V-VII diatomic molecules: b0\(^{+}\) → X\(_{1}\)0\(^{+}\), X\(_{2}\)0\(^{+}\) emissions of SbBr
Chemical Physics Letters, 93 (5) :475-479
198259.
Kruse, H.; Winter, R.; Fink, Ewald H.; Wildt, J{ü}rgen; Zabel, Friedhelm
b\(^{1}\)\(\Sigma\)\(^{+}\) emissions from group V-VII diatomic molecules: b0\(^{+}\) → X\(_{1}\)0\(^{+}\), X\(_{2}\)0\(^{+}\) emissions of SbBr
Chemical Physics Letters, 93 (5) :475-479
198258.
Winter, R.; Barnes, Ian; Fink, Ewald H.; Wildt, Jürgen; Zabel, Friedhelm
b1Σ+ and a1Δ emissions from group VI-VI diatomic molecules b0g+ → X21g emissions of Se2 and Te2
Chemical Physics Letters, 86 (2) :118-122
198257.
Winter, R.; Barnes, Ian; Fink, Ewald H.; Wildt, Jürgen; Zabel, Friedhelm
b1Σ+ and a1Δ emissions from group VI-VI diatomic molecules: b0+ → X10+, X21 emissions of TeO and TeS
Journal of Molecular Structure, 80 :75-82
198256.
Kruse, H.; Winter, R.; Fink, Ewald H.; Wildt, Jürgen; Zabel, Friedhelm
b1Σ+ emissions from group V-VII diatomic molecules: b0+ → X10+, X20+ emissions of SbBr
Chemical Physics Letters, 93 (5) :475-479
198255.
Tausch, Michael W.
Modelle im Chemieunterricht
Der mathematische und naturwissenschaftliche Unterricht (MNU), 35 :226
198254.
Becker, Karl Heinz; Horie, O.; Schmidt, V. H.; Wiesen, Peter
Spectroscopic identification of C\(_{2}\)O radicals in the C\(_{3}\)O\(_{2}\) + O flame system by laser-induced fluorescence
Chemical Physics Letters, 90 (1) :64-68
198253.
Becker, Karl Heinz; Horie, O.; Schmidt, V. H.; Wiesen, Peter
Spectroscopic identification of C\(_{2}\)O radicals in the C\(_{3}\)O\(_{2}\) + O flame system by laser-induced fluorescence
Chemical Physics Letters, 90 (1) :64-68
198252.
Becker, Karl Heinz; Horie, O.; Schmidt, V. H.; Wiesen, Peter
Spectroscopic identification of C2O radicals in the C3O2 + O flame system by laser-induced fluorescence
Chemical Physics Letters, 90 (1) :64-68
198251.
Jensen, Per; Brodersen, Svend
The \(\nu\)\(_{5}\) Raman band of CH\(_{3}\)CD\(_{3}\)
Journal of Raman Spectroscopy, 12 (3) :295-299
198250.
Jensen, Per; Brodersen, Svend
The \(\nu\)\(_{5}\) Raman band of CH\(_{3}\)CD\(_{3}\)
Journal of Raman Spectroscopy, 12 (3) :295-299
198249.
Jensen, Per; Bunker, Philip R.; Hoy, A. R.
The equilibrium geometry, potential function, and rotation?vibration energies of CH\(_{2}\) in the X\verb=~=\(^{3}\)B\(_{1}\) ground state
The Journal of Chemical Physics, 77 (11) :5370-5374
198248.
Jensen, Per; Bunker, Philip R.; Hoy, A. R.
The equilibrium geometry, potential function, and rotation?vibration energies of CH\(_{2}\) in the X\verb=~=\(^{3}\)B\(_{1}\) ground state
The Journal of Chemical Physics, 77 (11) :5370-5374
198247.
Jensen, Per; Bunker, Philip R.; Hoy, A. R.
The equilibrium geometry, potential function, and rotation?vibration energies of CH2 in the X~3B1 ground state
The Journal of Chemical Physics, 77 (11) :5370-5374
198246.
Jensen, Per; Bunker, Philip R.
The geometry and the inversion potential function of formaldehyde in the and electronic states
Journal of Molecular Spectroscopy, 94 (1) :114-125
198245.
Jensen, Per; Bunker, Philip R.
The geometry and the inversion potential function of formaldehyde in the and electronic states
Journal of Molecular Spectroscopy, 94 (1) :114-125
198244.
Jensen, Per; Bunker, Philip R.
The geometry and the inversion potential function of formaldehyde in the and electronic states
Journal of Molecular Spectroscopy, 94 (1) :114-125
198243.
Jensen, Per; Bunker, Philip R.
The geometry and the out-of-plane bending potential function of thioformaldehyde in the A\verb=~=\(^{1}\)A\(_{2}\) and a\verb=~=\(^{3}\)A\(_{2}\) electronic states
Journal of Molecular Spectroscopy, 95 (1) :92-100
1982