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

Research output: Contribution to journalArticle

2 Citations (Scopus)

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 languageEnglish
Pages (from-to)311-314
Number of pages4
JournalChemical Physics Letters
Volume460
Issue number1-3
DOIs
Publication statusPublished - Jul 20 2008

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Tuning
tuning
scaling
mechanical properties
Mechanical properties
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energy
graphene

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

A simple energy-scaling scheme for fine-tuning empirical potentials for coupled quantum mechanical/molecular mechanical studies. / Khare, Roopam; Mielke, Steven L.; Paci, Jeffrey T.; Schatz, George C; Belytschko, Ted.

In: Chemical Physics Letters, Vol. 460, No. 1-3, 20.07.2008, p. 311-314.

Research output: Contribution to journalArticle

Khare, Roopam ; Mielke, Steven L. ; Paci, Jeffrey T. ; Schatz, George C ; Belytschko, Ted. / A simple energy-scaling scheme for fine-tuning empirical potentials for coupled quantum mechanical/molecular mechanical studies. In: Chemical Physics Letters. 2008 ; Vol. 460, No. 1-3. pp. 311-314.
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