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Parallel implementation of divide‐and‐conquer semiempirical quantum chemistry calculations
Author(s) -
Pan Wei,
Lee TaiSung,
Yang Weitao
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19980715)19:9<1101::aid-jcc10>3.0.co;2-8
Subject(s) - divide and conquer algorithms , computer science , speedup , parallel computing , distributed memory , message passing interface , message passing , density matrix , code (set theory) , matrix (chemical analysis) , computational science , quantum , shared memory , algorithm , chemistry , physics , quantum mechanics , programming language , set (abstract data type) , chromatography
Abstract We have implemented a parallel divide‐and‐conquer method for semiempirical quantum mechanical calculations. The standard message passing 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 among the processors. This memory distribution solves the problem of demanding requirement of memory for very large molecules. While the parallel calculation for construction of matrix elements is straightforward, the parallel calculation of Fock matrix diagonalization is achieved via the divide‐and‐conquer method. Geometry optimization is also implemented with parallel gradient calculations. The code has been tested on a Cray T3E parallel computer, and impressive speedup of calculations has been achieved. Our results indicate that the divide‐and‐conquer method is efficient for parallel implementation. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1101–1109, 1998