期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 34, 期 8, 页码 681-686出版社
WILEY-BLACKWELL
DOI: 10.1002/jcc.23180
关键词
topology of the electron density; QTAIM; DFT
资金
- SIP-IPN
- Plaza de Excelencia-IPN [20121523]
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 NewtonRaphson algorithm was implemented for finding the critical points (CP) of the electron density. Bond paths were constructed with the second-order RungeKutta 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. (c) 2012 Wiley Periodicals, Inc.
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