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Published on: May 18, 2021
An efficient method for computing the QTAIM topology of a scalar field: the electron density case
1Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Edificio 9, UP ALM, Col. San Pedro Zacatenco, México DF, México. juan@esfm.ipn.mx
Abstract:
An efficient method for computing the quantum theory of atoms in molecules (QTAIM) topology of the electron density (or other scalar field) is presented. A modified Newton-Raphson algorithm was implemented for finding the critical points (CP) of the electron density. Bond paths were constructed with the second-order Runge-Kutta method. Vectorization of the present algorithm makes it to scale linearly with the system size. The parallel efficiency decreases with the number of processors (from 70% to 50%) with an average of 54%. The accuracy and performance of the method are demonstrated by computing the QTAIM topology of the electron density of a series of representative molecules. Our results show that our algorithm might allow to apply QTAIM analysis to large systems (carbon nanotubes, polymers, fullerenes) considered unreachable until now.
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