Hartree-Fock parallel direct

Eq.(8) is the starting point for a direct variational approach to Density Functional Theory, proposed by Teter, Payne and Allan [23,24], and called band-by-band (or state-by-state) conjugate-gradient (CG) algorithm. By contrast, Eqs.(10-12) have been in use since many years. They parallel the well-known SCF approach to the Hartree-Fock approximation. In the spirit of Teter, Payne and Allan, a variational approach to the treatment of perturbations within DFT is now presented. 

The development and efficient implementation of a parallel direct SCF Hartree-Fock algorithm, with gradients and random phase approximation solutions, are described by Feyereisen and Kendall, who discussed details of the structure of the parallel version of DISCO. Preliminary results for calculations using the Intel-Delta parallel computer system were reported. The data showed that the algorithms were efficiently parallelized and that throughput of a one-processor Cray X-MP was reached with about 16 nodes on the Intel-Delta. The data also indicated that sequential code, which was not a bottleneck on traditional supercomputers, became time-critical on parallel computers. 

Tel. 412-279-6700, fax 412-279-2118, e-mail info gaussian.com Gaussian 92 for ab initio molecular orbital calculations (Hartree-Fock, direct HF, Moller-Plesset, Cl, reaction field theory, electrostatic-potential-derived charges, vibrational frequencies, etc.). Gaussian 92/DFT for density functional theory calculations. Browse for archival storage of computed results. Processing on parallel machines. NEWZMAT to interconvert molfile formats. Inter-... 

Example 6.1 Exploiting Data Locality in a Parallel Direct Hartree-Fock Program... 

---