The aim of this dCSE project is to implement an 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:
- Validation of MPP code working within a task farming harness.
- Automatic decomposition of a system into subsystems and distribution of
work so that subsystems are run independently within taskfarmed instances of
- Implement the communication of eigenvectors and eigenvalues to determine
a global Fermi energy and from this reconstruct a global density matrix.
- Decompose the density matrix as a multipole expansion and embed the
subsystems within this multipole expansion in order to include long range
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
Daniel R. Jones 2011-12-06