Ab initio study of crystalline compounds. Examples of recent results
with CRYSTAL 2002
R.Dovesi, Université de Turin
e-mail:dovesi@ch.unito.it
Mardi 19 mars 2002, 11h00
The new features of the CRYSTAL code, a periodic ab initio program
that uses a gaussian basis set and various hamiltonians (HF, LDA, GGA,
B3LYP)
are presented with reference to various materials science areas.
The most relevant recent implementation are analytical forces, that
permit authomatic geometry optimizations, useful in the calculation of
various properties.
Examples referring to catalysis in zeolites (substitutions of Ti atoms
in the framework, formation of hydrogarnet defects) and relative
stability of differente surfaces of crystalline compounds (corundum),
will be presented first.
Other examples will refer to a general scheme for the evaluation of the
piezoelectric and ferroelectric properties of crystalline compounds.
The final part part will shortly show how localized crystalline orbitals
(Wannier functions) look like, and how they are used for the calculation
of various properties.