Molecular modelling
Quantum chemical modelling is particularly useful for calculations in
solid state materials science. Several highly sophisticated programs are
available (Materials Studio CASTEP, CRYSTAL03, MSINDO, AMPAC, Materials
Studio Discover, among others) to perform first-principles quantum
mechanics calculations for the determination of properties of crystals
and surfaces in materials, and their interaction with adsorbates.
Typical applications involve studies of surface chemistry,
surface-surface or surface-molecule interactions, absorption and
adsorption behaviour, structural properties, band structure, density of
states and optical properties, charge distribution and profiles, elastic
properties such as bulk moduli, elasticity and compressibility,
diffusion processes, vibrational properties, and many more.
Ab initio quantum mechanical calculations can also be effectively
applied to the investigation of the effect of defects such as vacancies
or impurities in the crystal lattice, on the electronic, structural and
optical properties of materials.