Condensed Phase

We specialise in modeling condensed phase materials. Vital for the success of condensed matter research is knowing the electronic structure of the system and the approach for modeling the bulk.

It is important to find a suitable model and level of theory to study the system properties accurately enough for a particular study. Often, an embedded cluster approach is good enough where a central cluster is described quantum mechanically and where the remainder of the bulk is described in some approximated way. For example, a quantum cluster can be embedded by using point charges and embedding potentials or in a polarisable environment in a QM/MM setup. Periodic calculations can also be performed in which all electrons are explicitly described.

Using these techniques we can calculate many properties including, but not limited to:
absorption spectra, band structures, density of states, magnetic interactions, ….

We offer Scientific Consulting Services