Theoretical modelling of complex oxides, and their surfaces
Title: Theoretical modelling of complex oxides, and their surfaces
SNIC Project: SNIC 2013/1-366
Project Type: SNAC Medium
Principal Investigator: Valera Veryazov <Valera.Veryazov@teokem.lu.se>
Affiliation: Lunds universitet
Duration: 2014-02-01 – 2015-02-01
Classification: 10407 10403
Homepage: http://www.molcas.org/
Keywords:

Abstract

Ionic materials, based on complex oxides, are widely used in different applications. Calcium silicates are the building blocks for cement and concrete materials. Many oxides demonstrate catalytic properties on their surfaces. Theoretical description is essential for understanding of the chemistry of these systems, and for the prediction of new materials with certain properties. However, the modelling of ionic oxides and their surfaces is a complicated and a challenging task. In order to provide the chemical accuracy needed for the description of such systems, the high level of the theory should be used. This level of theory can be provided by MOLCAS code, which recently has been ported to the modern architectures, including massive parallel computers.