• Corpus ID: 34884688

Analytic bond-order potentials beyond

@inproceedings{Oleinik1999AnalyticBP,
  title={Analytic bond-order potentials beyond},
  author={Ivan I. Oleinik},
  year={1999}
}
Analytic bond-order potentials~BOP’s! are derived for thes and p bond orders by approximating the many-atom expansion for the bond order within the two-center, orthogonal tight-binding ~TB! model. The analytic expression, BOP4, is obtained by retaining terms to four levels in the continued fractions for the appropriate Green’s functions and describes the s bonds in the dimer C 2 , the tetrahedral methane molecule CH4 and the trigonal methyl radical CH 3 exactly. A simplified, but accurate… 

Figures from this paper

Modeling Potential Energy Surfaces: From First-Principle Approaches to Empirical Force Fields
  • P. Ballone
  • Computer Science, Mathematics
    Entropy
  • 2014
TLDR
The paper provides an outline of the major approaches currently used to approximate and represent PESs and contains a brief discussion of what still needs to be achieved.
Comparison of binary collision approximation and molecular dynamics for displacement cascades in GaAs.
The predictions of binary collision approximation (BCA) and molecular dynamics (MD) simulations of displacement cascades in GaAs are compared. There are three issues addressed in this work. The first
Nanoscale fracture mechanics.
TLDR
The status of experimental efforts to directly measure the fracture strengths of inorganic and carbon nanotubes are summarized and possible explanations for the deviations between the predicted and observed values are discussed.
Loughborough University Institutional Repository Using atomistic simulations to model Cadmium Telluride thin film growth
Cadmium Telluride (CdTe) is an excellent material for low-cost, high efficiency thin film solar cells. It is important to conduct research on how defects are formed during the growth process, since