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Session G03 - Computational Materials II.
session, Tuesday afternoon, June 7, 14:00
Allegheny Room, Westin William Penn Hotel
A numerical calculation scheme for the multicenter problem in large molecules and clusters is presented by applying Massage-Passing Interface(MPI) in the massively parallel computer in the density functional method. The total energy is given by the sum of multicenter contributions associated with each atom. The MPI deals with the non-local interaction between atoms located in each node that takes care of physical quantities on sampling points for the numerical integration:the non-spherical Coulomb potential field given by the charge density located in each atomic center is superimosed by applying the MPI at each node. The efficiency of the kinetic energy calculation within this scheme will also be discussed.