Project
IBM Research Homepage 
 Research Home  >> MD-GRAPE >> Ewald Method


What is MD-GRAPE?

Why use MD-GRAPE?

How does MD-GRAPE work?

Why is MD-GRAPE Fast?

What are MD-GRAPE's Properties?

RIKEN Group Picture
Technical Report



The Ewald method is used for simulations with periodic boundary conditions.

Imagine that the density distribution is a superposition of delta functions and mutually-cancelling Gaussians:

where


and The position of the periodic box that contains an identical image of particles as the active box is r_n. The particle positions in the active box are r_i and r_j .

Using Fourier transforms,


where is the box volume and k is a vector wavenumber.

The force on particle i from the imaginary, or wave-part, of this distribution of density is

This sum requires discrete Fourier transforms, or a operation using the WINE chip with the exp operation done by the function evaluator.

For each particle i, enter wavenumber k to WINE and stream the j particles by. (Note that this expression is independent of the box positions, r_n).

The force on particle i from the real component of the density distribution is

This expression requires a direct sum with function evaluators using MD-GRAPE2.

For each particle i, stream particles j and boxes n by inside MD-GRAPE2. For small eta, this expression converges for the sum over the box count, n.

Attribute: rapid convergence of k and n sums for an infinitely large (i.e., periodic) system.







 Privacy | Legal | Contact | IBM Home | Research Home | Project List | Research Sites | Page Contact