Implementation of Parallel Matrix Diagonalization for Ab-Initio Molecular Dynamics Program using ScaLAPACK

A matrix diagonalization is one of the most time-consuming parts of the ab-initio molecular dynamics programs. The bigger system to be simulated, the bigger matrix needs to be diagonalized to obtain the eigenvalues and eigenvectors. To raise this matter, we have applied ma-trix diagonalization provided by Scalable Linear Algebra PACKage (ScaLAPACK) to the ab-initio molecular dynamics program. We analyzed the efficiency of RS routine provided by EISPACK and PDSYEVX and PZHEEVX by ScaLAPACK