A simple energy-scaling scheme for fine-tuning empirical potentials for coupled quantum mechanical/molecular mechanical studies

Roopam Khare; Steven L. Mielke; Jeffrey T. Paci; George C. Schatz; Ted Belytschko

doi:10.1016/j.cplett.2008.05.041

A simple energy-scaling scheme for fine-tuning empirical potentials for coupled quantum mechanical/molecular mechanical studies

Roopam Khare, Steven L. Mielke, Jeffrey T. Paci, George C. Schatz, Ted Belytschko

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

Empirical potentials that are commonly used in molecular mechanical (MM) calculations often exhibit marked differences from quantum mechanical (QM) calculations. These differences can lead to mismatches in the mechanical properties of different subdomains in coupled QM/MM calculations that can result in artifactual behavior or low accuracy. We present a simple strain-dependent energy-scaling approach that can adjust the mechanical properties of the MM potential to better match those of the QM potential. Multiscale fracture studies of defective graphene sheets are performed and benchmarked against strictly QM calculations to illustrate the effectiveness of this method.

Original language	English (US)
Pages (from-to)	311-314
Number of pages	4
Journal	Chemical Physics Letters
Volume	460
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2008.05.041
State	Published - Jul 20 2008

Bibliographical note

Funding Information:
We gratefully acknowledge Grant support from the NASA University Research, Engineering, and Technology Institute on Bio Inspired Materials (BIMat) under award no. NCC-1-02037, the Army Research Office, and the National Science Foundation (Grant CHE-0550497).

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abstract = "Empirical potentials that are commonly used in molecular mechanical (MM) calculations often exhibit marked differences from quantum mechanical (QM) calculations. These differences can lead to mismatches in the mechanical properties of different subdomains in coupled QM/MM calculations that can result in artifactual behavior or low accuracy. We present a simple strain-dependent energy-scaling approach that can adjust the mechanical properties of the MM potential to better match those of the QM potential. Multiscale fracture studies of defective graphene sheets are performed and benchmarked against strictly QM calculations to illustrate the effectiveness of this method.",

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AU - Belytschko, Ted

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A simple energy-scaling scheme for fine-tuning empirical potentials for coupled quantum mechanical/molecular mechanical studies

Abstract

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