An efficient method for computation of long-ranged Coulomb forces in computer simulation of ionic fluids

Abstract

A fast multipole method combined with a reaction field for long-range electrostatics in molecular dynamics simulations: The effects of truncation on the properties of waterThe dielectric self-consistent field method. I. Highways, byways, and illustrative results Global renormalization calculations compared with simulations for square-well fluids: Widths 3.0 and 1.5

Evaluation of melting point of UO2 by molecular dynamics simulation

“…Basak et al [9] Arima et al [10,18] Yakub et al [12] f been modified in order to simulate large scale of molecular and crystal systems efficiently [22,23]. But, there are not any alterations on the Ewald scheme in MXDORTO and MXDORTOP programs.…”

Computer simulation of defects formation and equilibrium in non-stoichiometric uranium dioxide

“…All calculations were carried out, by using the fast method of computing Coulomb contribution [25], and a large simulation cell (20a 0 Â 20a 0 Â 20a 0 , N i = 12 000 + n extra ions) with periodical boundaries.…”

“…-then the conventional Nosè-Hoover NPT-ensemble MD simulation procedure, was started based on a fast method of computing Coulomb contributions [25]; -the defects structure, equilibrium lattice parameter, oxygen diffusion coefficient, as well as thermodynamic properties such as thermal expansion, compressibility and heat capacity were computed as described in Ref. [23].…”

A critical appraisal of the zero-multipole method: Structural, thermodynamic, dielectric, and dynamical properties of a water system

“…However, the critical issue to the short-range treatment is to improve its accuracy and remove the possible artifacts arising in it. [10][11][12][13][14] As one of the approaches to address this issue in a shortrange treatment, [15][16][17][18][19][20][21][22][23][24][25][26][27][28][29] the zero-multipole (summation) method (ZMM) has been developed. 30 The underlying physical idea is simple, as follows.…”