Original dCSE Application Milestones

The aim of this dCSE project is to implement an $\OO {N}$ divide and conquer algorithm for use within the CRYSTAL code. The details of this algorithm are given in Section 2. The major milestones outlined in the dCSE proposal are as follows:

1. Validation of MPP code working within a task farming harness.
2. Automatic decomposition of a system into subsystems and distribution of work so that subsystems are run independently within taskfarmed instances of MPPCRYSTAL.
3. Implement the communication of eigenvectors and eigenvalues to determine a global Fermi energy and from this reconstruct a global density matrix.
4. Decompose the density matrix as a multipole expansion and embed the subsystems within this multipole expansion in order to include long range electrostatics.

The original dCSE application was for two man years of effort on this project. The project was awarded 18 man months of effort of which 15 man months have been used.