TITLE:
Multilevel B-Spline Repulsive Energy in Nanomodeling of Graphenes
AUTHORS:
Maharavo Randrianarivony
KEYWORDS:
Repulsive Potential, B-Spline, Force, Elastic Stress, Hierarchy
JOURNAL NAME:
Journal of Surface Engineered Materials and Advanced Technology,
Vol.4 No.2,
April
18,
2014
ABSTRACT: Quantum energies
which are used in applications are usually composed of repulsive and attractive
terms. The objective of this study is to use an accurate and efficient fitting
of the repulsive energy instead of using standard parametrizations. The
investigation is based on Density Functional Theory and Tight Binding
simulations. Our objective is not only to capture the values of the repulsive
terms but also to efficiently reproduce the elastic properties and the forces.
The elasticity values determine the rigidity of a material when some traction
or load is applied on it. The pair-potential is based on an exponential term corrected by B-spline
terms. In order to accelerate the computations, one uses a hierarchical
optimization for the B-splines on different levels. Carbon graphenes constitute
the configurations used in the simulations. We report on some results to show
the efficiency of the B-splines on different levels.