Ab initio molecular dynamics: application perspectives of multi-CPU and hybrid supercomputers

A review is presented for the parallelization techniques of the ab initio molecular dynamics based on the electron density functional theory in the plane-wave basis. The requirements for the balance between the computational power of nodes and the supercomputer interconnect are analyzed from the standpoint of maximum efficiency for the computationally demanding problems of warm dense matter physics. An alternative approach is described for parallelizing in the wavelet basis and the advantages of hybrid supercomputers in this case. This work was supported by the Russian Foundation for Basic Research (project 11-01-12131-ofi-m-2011).