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Performance of parallel TURBOMOLE for density functional calculations
Author(s) -
Von Arnim Malte,
Ahlrichs Reinhart
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(19981130)19:15<1746::aid-jcc7>3.0.co;2-n
Subject(s) - bottleneck , coulomb , speedup , basis set , density functional theory , basis (linear algebra) , basis function , quadrature (astronomy) , physics , electron , quantum mechanics , statistical physics , mathematics , computer science , parallel computing , geometry , optics , embedded system
The parallelization of density functional treatments of molecular electronic energy and first‐order gradients is described, and the performance is documented. The quadrature required for exchange correlation terms and the treatment of exact Coulomb interaction scales virtually linearly up to 100 nodes. The RI‐J technique to approximate Coulomb interactions (by means of an auxiliary basis set approximation for the electron density) even shows superlinear speedup on distributed memory architectures. The bottleneck is then linear algebra. Demonstrative application examples include molecules with up to 300 atoms and 3000 basis functions that can now be treated in a few hours per geometry optimization cycle in C 1 symmetry. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1746–1757, 1998