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Fast and spectrally accurate Ewald summation for 2-periodic electrostatic systems
KTH, Skolan för datavetenskap och kommunikation (CSC), Numerisk analys, NA (stängd 2012-06-30).
KTH, Skolan för datavetenskap och kommunikation (CSC), Numerisk analys, NA (stängd 2012-06-30).
2012 (engelsk)Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 136, nr 16, s. 164111-1-164111-16Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

A new method for Ewald summation in planar/slablike geometry, i.e., systems where periodicity applies in two dimensions and the last dimension is "free" (2P), is presented. We employ a spectral representation in terms of both Fourier series and integrals. This allows us to concisely derive both the 2P Ewald sum and a fast particle mesh Ewald (PME)-type method suitable for large-scale computations. The primary results are: (i) close and illuminating connections between the 2P problem and the standard Ewald sum and associated fast methods for full periodicity; (ii) a fast, O(N log N), and spectrally accurate PME-type method for the 2P k-space Ewald sum that uses vastly less memory than traditional PME methods; (iii) errors that decouple, such that parameter selection is simplified. We give analytical and numerical results to support this.

sted, utgiver, år, opplag, sider
2012. Vol. 136, nr 16, s. 164111-1-164111-16
Emneord [en]
Ewald summations, Fast methods, Fast particle, K-space, Numerical results, Parameter selection, Spectral representations, Two-dimension, Type methods
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-48766DOI: 10.1063/1.4704177ISI: 000303602200013Scopus ID: 2-s2.0-84860487992OAI: oai:DiVA.org:kth-48766DiVA, id: diva2:458562
Forskningsfinansiär
Knut and Alice Wallenberg FoundationSwedish e‐Science Research Center
Merknad

Updated from manuscript to article in journal. QC 20120605

Tilgjengelig fra: 2011-11-23 Laget: 2011-11-23 Sist oppdatert: 2017-12-08bibliografisk kontrollert
Inngår i avhandling
1. Spectral Accuracy in Fast Ewald Methods and Topics in Fluid Interface Simulation
Åpne denne publikasjonen i ny fane eller vindu >>Spectral Accuracy in Fast Ewald Methods and Topics in Fluid Interface Simulation
2011 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

  This work contains two separate but related parts: one on spectrally  accurate and fast Ewald methods for electrostatics and viscous flow,  and one on micro- and complex fluid interface problems.  In Part I we are concerned with fast and spectrally accurate methods  to compute sums of slowly decaying potentials over periodic  lattices. We consider two PDEs: Laplace (electrostatics, the Coulomb  potential) and Stokes (viscous flow, the ``Stokeslet''  potential). Moreover, we consider both full and planar periodicity,  the latter meaning that periodicity applies in two dimensions and  the third is ``free''. These are major simulation tasks in current  molecular dynamics simulations and in many areas of computational  fluid mechanics involving e.g. particle suspensions.   For each of the four combinations of PDE and periodic structure, we  give spectrally accurate and O(N log N) fast methods based on  Ewald's or Ewald-like decompositions of the underlying potential  sums. In the plane-periodic cases we derive the decompositions in a  manner that lets us develop fast methods. Associated error estimates  are developed as needed throughout. All four methods can be placed  in the P3M/PME (Particle Mesh Ewald) family. We argue that they  have certain novel and attractive features: first, they are spectral  accurate; secondly, they use the minimal amount of memory possible  within the PME family; third, each has a clear and reliable view of  numerical errors, such that parameters can be chosen  wisely. Analytical and numerical results are given to support these  propositions. We benchmark accuracy and performance versus an  established (S)PME method.  Part II deals with free boundary problems, specifically numerical  methods for multiphase flow. We give an interface tracking method  based on a domain-decomposition idea that lets us split the  interface into overlapping patches. Each patch is discretized on a  uniform grid, and accurate and efficient numerical methods are given  for the equations that govern interface transport. We demonstrate  that the method is accurate and how it's used in immersed boundary,  and interface, Navier-Stokes methods, as well as in a boundary  integral Stokes setting.  Finally, we consider a problem in complex fluidics where there is a  concentration of surfactants \emph{on} the interface and the  interface itself is in contact with a solid boundary (the contact  line problem). We argue that the domain-decomposition framework is  attractive for formulating and treating complex models  (e.g. involving PDEs on a dynamic interface) and proceed with  developing various aspects of such a method.

sted, utgiver, år, opplag, sider
Stockholm: KTH Royal Institute of Technology, 2011. s. xv, 104
Serie
Trita-CSC-A, ISSN 1653-5723 ; 2011:19
HSV kategori
Identifikatorer
urn:nbn:se:kth:diva-48805 (URN)978-91-7501-195-0 (ISBN)
Disputas
2011-12-16, Salongen, KTHB, Osquars backe 25, Stockholm, 10:00 (engelsk)
Opponent
Veileder
Forskningsfinansiär
Swedish e‐Science Research Center
Merknad
QC 20111125Tilgjengelig fra: 2011-11-25 Laget: 2011-11-23 Sist oppdatert: 2012-05-24bibliografisk kontrollert

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