We have implemented a parallel divide-and-conquer method for semiempirical quantum mechanical calculations. The standard message passing ลฝ . library, the message passing interface MPI , was used. In this parallel version, the memory needed to store the Fock and density matrix elements is distributed
โฆ LIBER โฆ
Parallel implementation of a divide and conquer semiempirical algorithm
โ Scribed by James J. Vincent; Steven L. Dixon; Kenneth M. Merz Jr.
- Book ID
- 105887102
- Publisher
- Springer
- Year
- 1998
- Tongue
- English
- Weight
- 185 KB
- Volume
- 99
- Category
- Article
- ISSN
- 1432-2234
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