An alternative to Ewald sums. Part 3: Implementation and results

Molecular Simulation

Volumn 27, Issue 1, 2001, Pages 61-74

  Strebel, R ^a   Sperb, R ^b  

^a Inst F Wissenschaftliches Rechnen   (Switzerland)

^b ETH ZURICH   (Switzerland)

Author keywords

Coulomb interactions; Ewald sum; MMM algorithm

Indexed keywords

EID: 0002504626     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927020108024519     Document Type: Article

References (7)

1. Ewald, P. P. (1920). Die Berechnung optischer und elektrostatischer Gitterpotentiale. Ann. Phys., 64, 253-287.
2. Hockney, R. W. and Eastwood, C. R., Computer Simulation Using Particles. McGraw-Hill, New York, 1981.
3. De Leeuw, S. W., Perram, J. W. and Smith, E. R. (1980). Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constants. Proc. R. Soc. Lond., A373, 27-56.
4. John Lekner (1998). Coulomb forces and potentials in systems with an orthorhombic unit cell. Molecular Simulation, 20(6), 357-368.
5. Sperb, R. (1998). An alternative to Ewald sums, part 1: Identities for sums. Molecular Simulation, 20(3), 179-200.
6. Sperb, R. (1999). An alternative to Ewald sums, part 2: The Coulomb potential in a periodic system. Molecular Simulation, 22(3), 199-212.
7. Rolf Strebel, Pieces of software for the Coulombic m body problem. Ph.D. Thesis, ETH Zürich, February, 2000. Diss. ETH No. 13504, available by anonymous ftp as ftp:// ftp.inf.ethz.ch/pub/publications/diss/th13504.ps.