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Design-atom approach for the quantum mechanical/molecular mechanical covalent boundary: A design-carbon atom with five valence electrons

J. Chem. Phys. 127, 124102 (2007); doi:10.1063/1.2774980

Published 24 September 2007

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Chuanyun Xiao and Yingkai Zhang
Department of Chemistry, New York University, New York, New York 10003, U.S.A.
A critical issue underlying the accuracy and applicability of the combined quantum mechanical/molecular mechanical (QM/MM) methods is how to describe the QM/MM boundary across covalent bonds. Inspired by the ab initio pseudopotential theory, here we introduce a novel design atom approach for a more fundamental and transparent treatment of this QM/MM covalent boundary problem. The main idea is to replace the boundary atom of the active part with a design atom, which has a different number of valence electrons but very similar atomic properties. By modifying the Troullier-Martins scheme, which has been widely employed to construct norm-conserving pseudopotentials for density functional calculations, we have successfully developed a design-carbon atom with five valence electrons. Tests on a series of molecules yield very good structural and energetic results and indicate its transferability in describing a variety of chemical bonds, including double and triple bonds. ©2007 American Institute of Physics
History: Received 20 June 2007; accepted 30 July 2007; published 24 September 2007
Permalink: http://link.aip.org/link/?JCPSA6/127/124102/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • 31.15.Ew
    Density-functional theory (atoms and molecules)
  • 31.15.Qg
    Molecular dynamics and other numerical methods (atoms and molecules)
  • 31.15.Rh
    Valence bond calculations (atoms and molecules)
  • YEAR: 2007

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ISSN:
0021-9606 (print)   1089-7690 (online)
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