Calculation of the Coulomb Interactions in Condensed Matter Simulation
- 1 January 1992
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 9 (5) , 327-349
- https://doi.org/10.1080/08927029208049125
Abstract
A method order of N for molecular dynamics (MD) simulation of multi-component ionic systems is described. The accuracy of various MD results and efficiency of simulation are discussed in terms of the range of the r-space and q-space Ewald sums. It has been shown that for large enough systems (order of 103 particles) the q-space sum can be neglected without worsening the quality of MD results. Its ommission additionally accelerates the 0(N) method described by one to two orders of magnitude and make it possible to simulate on a mainframe the systems containing order of 106 particles.Keywords
This publication has 15 references indexed in Scilit:
- Ewald Summation in the Molecular Dynamics Simulation of Large Ionic SystemsMolecular Simulation, 1992
- Vectorized program of order N for molecular dynamics simulation of condensed matter: II. MDSLAB1: Slab, short-range interactionsComputer Physics Communications, 1991
- Molecular dynamics simulation program of order N for condensed-matter systems: II. MDSPNL: pyramid with neighbour list, short-range interactionsComputer Physics Communications, 1990
- Molecular dynamics simulation program of order N for condensed matter: I. MDPYRS1: scalar pyramid, short-range interactionsComputer Physics Communications, 1990
- Vectorized link cell Fortran code for molecular dynamics simulations for a large number of particlesComputer Physics Communications, 1989
- Large-scale molecular dynamics simulation using vector and parallel computersComputer Physics Reports, 1988
- An algorithm for the simulation of condensed matter which grows as the 3/2 power of the number of particlesMolecular Physics, 1988
- Taming the Ewald sum in the computer simulation of charged systemsJournal of Computational Physics, 1987
- A vectorized “near neighbors” algorithm of order N using a monotonic logical gridJournal of Computational Physics, 1986
- Die Berechnung optischer und elektrostatischer GitterpotentialeAnnalen der Physik, 1921