Key words: Parallel algorithms;
Gradients;
Force constants;
Direct methods;
Network computing;
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摘要:
Distributed computation over local and wide-area networks is gaining importance and may soon become the primary means in high performance computing. The development in all areas of scientific computing is closely coupled with the development of efficient application software that fully utilizes the power of the modern computer resources. In numerical quantum chemistry, the adaptation of method and program development to parallel and distributed-parallel computing has shown remarkable results. The contributions of Jan Almlöf in this area of research are briefly reviewed in this paper. The integral-direct Hartree-Fock calculation (zeroth, first and second derivatives) will be used as a model to investigate network-computing techniques and paradigms.