Efficient Computation of Electrostatic Interactions in Particle Systems Based on Nonequispaced Fast Fourier Transforms

Franziska Nestler (Autor)

Buch | Softcover

187 Seiten

2018
Universitätsverlag Chemnitz
978-3-96100-054-8 (ISBN)

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The present thesis is dedicated to the efficient computation of electrostatic interactions in particle systems, which is of great importance in the field of molecular dynamics simulations. In order to compute the therefor required physical quantities with only O(N log N) arithmetic operations, so called particle-mesh methods make use of the well-known Ewald summation approach and the fast Fourier transform (FFT). Typically, such methods are able to handle systems of point charges subject to periodic boundary conditions in all spatial directions. However, periodicity is not always desired in all three dimensions and, moreover, also interactions to dipoles play an important role in many applications.Within the scope of the present work, we consider the particle-particle NFFT method (P²NFFT), a particle-mesh approach based on the fast Fourier transform for nonequispaced data (NFFT). An extension of this method for mixed periodic as well as open boundary conditions is presented. Furthermore, the method is appropriately modified in order to treat particle systems containing both charges and dipoles. Consequently, an efficient algorithm for mixed charge-dipole systems, that additionally allows a unified handling of various types of periodic boundary conditions, is presented for the first time. Appropriate error estimates as well as parameter tuning strategies are developed and verified by numerical examples.

Erscheinungsdatum	18.10.2018
Verlagsort	Chemnitz
Sprache	englisch
Maße	148 x 210 mm
Gewicht	274 g
Themenwelt	Mathematik / Informatik ► Mathematik
Schlagworte	Ewald-Summation • gemischte Periodizität • Ladungs-Dipol-Systeme • nichtäquidistante schnelle Fourier-Transformation • periodische Randbedingungen • schnelle Summation • Teilchen-Gitter-Methode
ISBN-10	3-96100-054-9 / 3961000549
ISBN-13	978-3-96100-054-8 / 9783961000548
Zustand	Neuware