A high performance grid-based algorithm for computing QTAIM properties

@inproceedings{Rodrguez2009AHP,
  title={A high performance grid-based algorithm for computing QTAIM properties},
  author={Juan I. Rodr{\'i}guez and R. F. W. Bader and Paul W. Ayers and Carine Michel and Andreas W. G{\"o}tz and Carles Bo},
  year={2009}
}
An improved version of our method for computing QTAIM [J.I. Rodriguez, A.M. Koster, P.W. Ayers, A. Santos-Valle, A. Vela, G. Merino, J. Comput. Chem. (2009), in press, doi:10.1002/jcc.21134] is presented. Vectorization and parallelization of the previous algorithm, together with molecular symmetry, make the present algorithm as much as two orders of magnitude faster than our original method. The present method scales linearly with both system size and the number of processors. The performance… CONTINUE READING

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