Link molecule method for quantum mechanical/molecular mechanical hybrid simulations

Journal of Computational Physics

Volumn 225, Issue 2, 2007, Pages 1985-1993

  Nakamura, Yoshimichi ^a,b   Takahashi, Norihiko ^b   Okamoto, Masakuni ^c   Uda, Tsuyoshi ^a,d   Ohno, Takahisa ^a,b  

^a INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^b NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^c HITACHI LTD   (Japan)

^d ADVANCESOFT CORPORATION   (Japan)

Author keywords

Hybrid quantum mechanical molecular mechanical simulations; Silicon

Indexed keywords

ATOMS; DEGREES OF FREEDOM (MECHANICS); MOLECULAR MODELING; MOLECULES; QUANTUM THEORY;

BOUNDARY PLANES; COUPLING METHODS; HYBRID QUANTUM MECHANICAL/MOLECULAR MECHANICAL SIMULATION; HYBRID SIMULATION; MOLECULAR MECHANICALS; QUANTUM MECHANICAL; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; QUANTUM MECHANICAL/MOLECULAR MECHANICAL SIMULATIONS; SIMPLE++; TOTAL ENERGY;

SILICON;

EID: 34547542233     PISSN: 00219991     EISSN: 10902716     Source Type: Journal    
DOI: 10.1016/j.jcp.2007.03.001     Document Type: Article

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18. k subtended at vertex i, and (8){Mathematical expression}In the present study, the value of the parameters of the original paper were modified to reproduce bulk properties obtained from the QM calculations as follows: (9)(A = 7.023021541, B = 0.5971098806,; p = 4.030516642, q = 0.03962373947, a = 1.8,; λ = 21.0, γ = 1.2,; σ = 0.20954 nm, ε = 2.16026 eV .)In addition, a constant energy shift, -37.594934 eV/atom, is added to the total energy of the MM system.