44 Principles of Nanotechnology

By using potentials that have several levels of accuracy in a

computer simulation calculation or a molecular-based theoretical model,
one must know what kind of result to expect and always keep in mind for
what kind of calculations these potentials can be used [20]. For instance,
if a potential is fitted to reproduce elastic properties of the diamond
phase of carbon, then one will use this potential to perform simulation or
calculation of the diamond phase and can not expect in general, to get
accurate answers for the elastic or other properties of another phase of
carbon with a different coordination number.

Step (2): Theoretical Modeling

One may use the full-potential linearized augmented plane wave

(FLAPW) method within the density functional theory (WIEN package
[63] and an appropriate pseudopotential code [64]) along with the
available quantum chemical techniques (Gaussian98 [17] and MOLPRO
[18]) to compute the potential surfaces for a sample molecule. In the
following, we briefly describe the FLAPW method, which is among the
most accurate density functional based methods, while a full description
can be found in [43].

Linearized Augmented Plane Wave (LAPW): The LAPW method is

among the most accurate methods for performing electronic structure
calculations for crystals. It is based on the density functional theory for
the treatment of exchange and correlation, and utilizes, e.g., the local
spin density approximation (LSDA). Several forms of LSDA potentials
exist in the literature, but recent improvements using the generalized
gradient approximation are available as well. For valence states,
relativistic effects can be included either in a scalar relativistic treatment
or with the second variational method including spin-orbit coupling.
Core states are treated fully relativistically. This adaptation is achieved
by dividing the unit cell into (I) non-overlapping atomic spheres
(centered at the atomic sites) and (II) an interstitial region (Figure 6).