Electrostatic Energy Calculations for Molecular Dynamics

Details Electrostatic Energy Calculations for Molecular Dynamics Electrostatic Energy Calculations for Molecular Dynamics

1995-03-29

arxiv.org/abs/mtrl-th/9503009v1

Physics

Condensed Matter

Materials Science

22 pages, Latex

Scientific paper

The evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the limits. The Ewald method is a standard method for obtaining Coulomb forces, but this method is rather slow, since it depends on the square of the number of atoms in a unit cell. In this paper we have adapted the plane-wise summation method for the evaluation of Coulomb forces. The use of this method allows for larger computational cells in molecular dynamics calculations.

Affiliated with

Also associated with

No associations

Rating

Electrostatic Energy Calculations for Molecular Dynamics does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Electrostatic Energy Calculations for Molecular Dynamics, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Electrostatic Energy Calculations for Molecular Dynamics will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-386541