Calculation
of system's
properties by means of a numerical evaluation of an algorithm embodying
relevant physical laws. Numerical modeling has become an important tool in
modern science,
and nanoscience
is no exception (the socalled computational nanotechnology).
Most important methods in this context are molecular
dynamics calculations (or classical monte carlo calculations) and density functional calculations. Molecular dynamics methods study evolution
and properties a system
consisting of classical particles. They do not account for quantum nature of the system
and this is their main limitation. A very simple and inaccurate example of molecular dynamics calculations is used in a movie
representing deposition of atoms on
surface (interference nanolithography, see below). There are also quantum monte carlo calculations (diffusion monte carlo, feynman path integrals monte carlo...), but these are still
limited to systems
consisting of small number of particles. As the computer power grows, quantum
monte carlo calculations are expected to dominate the field of nanoscience. Density
functional methods enable one to evaluate the (ground state) electronic
properties of the system.
Numerical approaches to visualization of a system,
its properties and its dynamics are also an example of a (perhaps somewhat
primitive) numerical modeling.
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