NDLI: Origin and control of superlinear polarizability scaling in chemical potential equalization methods

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Origin and control of superlinear polarizability scaling in chemical potential equalization methods

Content Provider	PubMed Central
Author	Warren, G. Lee Davis, Joseph E. Patel, Sandeep
Copyright Year	2008
Abstract	Many common chemical potential equalization (μEq) methods are known to suffer from a superlinear scaling of the polarizability with increasing molecular size that interferes with model transferability and prevents the straightforward application of these methods to large, biochemically relevant molecules. In the present work, we systematically investigate the origins of this scaling and the mechanisms whereby some existing methods successfully temper the scaling. We demonstrate several types of topological charge constraints distinct from the usual single molecular charge constraint that can successfully achieve linear polarizability scaling in atomic charge based equilibration models. We find the use of recently employed charge conservation constraints tied to small molecular units to be an effective and practical approach for modulating the polarizability scaling in atomic μEq schemes. We also analyze the scaling behavior of several μEq schemes in the bond representation and derive closed-form expressions for the polarizability scaling in a linear atomic chain model; for a single molecular charge constraint these expressions demonstrate a cubic dependence of the polarizability on molecular size compared with linear scaling obtainable in the case of the atom-atom charge transfer (AACT) and split-charge equilibration (SQE) schemes. Application of our results to the trans N-alkane series reveals that in certain situations, the AACT and SQE schemes can become unstable due to an indefinite Hessian matrix. Consequently, we discuss sufficient criteria for ensuring stability within these schemes.
Related Links	http://dx.doi.org/10.1063/1.2872603
Starting Page	144110
File Format	PDF
ISSN	00219606
e-ISSN	10897690
Journal	The Journal of Chemical Physics
Issue Number	14
Volume Number	128
Language	English
Publisher	American Institute of Physics
Publisher Date	2008-01-01
Access Restriction	Open
Rights Holder	American Institute of Physics
Subject Keyword	Physical and Theoretical Chemistry Physics and Astronomy(all) Research in Higher Education
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Medicine Physical and Theoretical Chemistry

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