Acceleration of DFT calculations with dual parallel method

We accelerate an \textit{ab initio} periodic DFT (Density Functional Theory) calculation using both the MPI (Message Passing Interface) and GPGPU\@. The acceleration of the calculation has been achieved by the sequence of scalar, vector, parallel, and multi-core parallel processings. This sequence has requested the modifications of computation algorithms of the \textit{ab initio} codes. For instance, periodic methods have invoked the MPI parallelization for each $k$-point calculation. Next we implement a heterogeneous multi-core processing, GPGPU (General Purpose computing on Graphics Processing Units), into a planewave based pseudopotential code. In this paper, we propose a new algorithm to implement the processing into MPI\@. We will discuss the extent of the acceleration using the two parallel methods. This talk is the extension of the earlier application of the GPGPU to a single CPU code at APS March Meeting 2009 Y13.00002.