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Juan I. Rodríguez An efficient method for computing the QTAIM topology of a scalar field: The electron density case Journal of Computational Chemistry 34

Version of Record online: 23 NOV 2012 | DOI: 10.1002/jcc.23180

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The Bader's quantum theory of atoms in molecules (QTAIM) was used in a wide range of applications from solid state physics and X-ray crystallography to drug design and biochemistry. However, it has not always been feasible to apply QTAIM to large systems due to its computational cost. This article presents a vectorized and parallel algorithm for computing the QTAIM topology of the electron density that scales linearly with the system size and quasi-linearly with the number of processors. The method is applied to a series of representative molecules.

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