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



2025

5445.

Xu, Zhuo
Input-to-state type Stability for Simplified Fluid-Particle Interaction System
Mai 2025

5444.

Asya, Berçin V.; Wang, Sitao; Euchler, Eric; Khiêm, Vu Ngoc; Göstl, Robert
Optical Force Probes for Spatially Resolved Imaging of Polymer Damage and Failure
Aggregate, 6 (4) :e70014
April 2025
ISSN: 2692-4560

5443.

Hahmann, Johannes; Schüpp, Boris N.; Ishaqat, Aman; Selvakumar, Arjuna; Göstl, Robert; Gräter, Frauke; Herrmann, Andreas
Sequence-specific, mechanophore-free mechanochemistry of DNA
Chem, 11 (4) :102376
April 2025
ISSN: 2451-9294, 2451-9308

5442.

Ocqueteau, Vicente; Tucsnak, Marius
On an Initial Value Problem Describing the Small Oscillations of a Floating Cylinder
April 2025

5441.


Solid-Supported Iodine(V) Reagents in Organic Synthesis
Chemistry - A European Journal, 2025 :e202500670
03 2025
Herausgeber: Wiley
ISSN: 1521-3765

5440.

[German] Grandrath, Rebecca; Wiebel, Michelle; Bensberg, Kathrin; Schebb, Nils Helge; Bohrmann-Linde, Claudia
Aus der Schale in die Schule
Nachrichten aus der Chemie, 73 (3) :10-12
März 2025

5439.

Storch, Sonja; Campagna, Davide; Aydonat, Simay; Göstl, Robert
Mechanochemical generation of nitrogen-centred radicals for the formation of tertiary amines in polymers
RSC Mechanochemistry, 2 (2) :240-245
März 2025

5438.


Aus der Schale in die Schule
Nachrichten aus der Chemie, 2025 :10-12
02 2025
Herausgeber: Wiley
ISSN: 1868-0054

5437.

Clevenhaus, A.; Totzeck, C.; Ehrhardt, M.
A Space Mapping approach for the calibration of financial models with the application to the Heston model
2025

5436.

Frommer, Andreas; Rinelli, Michele; Schweitzer, Marcel
Analysis of stochastic probing methods for estimating the trace of functions of sparse symmetric matrices
Math. Comp., 94 :801-823
2025

5435.

Hoffe, Leon; Ulutas, Berna; Klamroth, Kathrin; Bracke, Stefan
Assessing the effectiveness and efficiency of selected solution approaches for two-dimensional stock cutting problems (Part III): Hybrid Approach For Printed Circuit Boards
AUTOMATION 2025: Conference on Automation — Innovations and Future Perspectives
2025

5434.

Kiesling, Elisabeth; Bohrmann-Linde, Claudia
Carbon Capture and Storage - Nachweis von adsorbiertem Kohlenstoffdioxid
Naturwissenschaften im Unterricht Chemie, 1/25 :Versuchskarteikarte
Februar 2025

5433.

Clément, François; Doerr, Carola; Klamroth, Kathrin; Paquete, Luís
Constructing Optimal Star Discrepancy Sets
accepted in Proceedings of the AMS
2025

5432.

Kunze, Markus; Mui, Jonathan; Ploss, David
Elliptic operators with non-local Wentzell-Robin boundary conditions
2025

5431.

Song, Yongcun; Wang, Ziqi; Zuazua, Enrique
FedADMM-InSa: An Inexact and Self-Adaptive ADMM for Federated Learning
Neural Network, 181
Januar 2025

5430.

Kienitz, J; Moodliyar, L
Gaussian views explained
Wilmott, 2025 (135) :72–77
2025
Herausgeber: Wilmott Magazine

5429.

Xu, Zhuo; Tucsnak, Marius
Global Exponential Stabilization for a Simplified Fluid-Particle Interaction System
Januar 2025

5428.

Bartel, Andreas; Schaller, Manuel
Goal-oriented time adaptivity for port-Hamiltonian systems
Journal of Computational and Applied Mathematics, 461 :116450
2025
ISSN: 0377-0427

5427.

Schäfers, Kevin; Finkenrath, Jacob; Günther, Michael; Knechtli, Francesco
Hessian-free force-gradient integrators
Computer Physics Communications, 309 :109478
2025
ISSN: 0010-4655

5426.

Schäfers, Kevin; Finkenrath, Jacob; Günther, Michael; Knechtli, Francesco
Hessian-free force-gradient integrators
Computer Physics Communications, 309 :109478
2025
ISSN: 0010-4655

5425.

Schäfers, Kevin; Finkenrath, Jacob; Günther, Michael; Knechtli, Francesco
Hessian-free force-gradient integrators and their application to lattice QCD simulations
PoS, LATTICE2024 :025
2025

5424.

Schäfers, Kevin; Finkenrath, Jacob; Günther, Michael; Knechtli, Francesco
Hessian-free force-gradient integrators and their application to lattice QCD simulations
PoS, LATTICE2024 :025
2025

5423.

Shaju, K.; Laepple, T.; Hirsch, N.; Zaspel, P.
Ice borehole thermometry: Sensor placement using greedy optimal sampling
EGUsphere, 2025 :1—25
2025

5422.

Vinod, Vivin; Zaspel, Peter
Investigating Data Hierarchies in Multifidelity Machine Learning for Excitation Energies
J. Chem. Theory Comput., 21 (6) :3077-3091
2025

5421.

Rajkovic, Michelle; Benter, Thorsten; Wissdorf, Walter
Investigation of Surface-Induced Dissociation Processes via Molecular Dynamics Simulations of Wall Collisions of Large Droplets Produced by Electrospray Ionization
Journal of the American Society for Mass Spectrometry, 36 (4) :760—770
April 2025
ISSN: 1044-0305, 1879-1123