Numerical Methods for Modeling of Nanosystems
This chapter presents numerical algorithms for the solution of the problems of nanotechnologies for different structural scales of modeling. The methods of numerical modeling of the tasks of quantum mechanics as applied to the calculation of atomic structure of nanoelements are presented. The detailed description of various numerical schemes for integrating the equations of molecular dynamics method and mesodynamics are described. The algorithms of finite element method as applied to the tasks of powder dispersing, nanocomposite pressing, and calculation of the parameters of stressed- deformed state of nanocomposites during their operation are given. The software currently applied for the calculation of nanosystems is reviewed and the structure of typical software for multi-level modeling of nanosystems with various methods is given.