Theoretical modelling of complex oxides, and their surfaces

Dnr:

SNIC 2017/1-21

Type:

SNAC Medium

Principal Investigator:

Valera Veryazov

Affiliation:

Lunds universitet

Start Date:

2017-02-01

End Date:

2018-02-01

Primary Classification:

10407: Teoretisk kemi

Secondary Classification:

10403: Materialkemi

Webpage:

http://www.molcas.org/

Allocation

Abstract

Ionic metal oxides are widely used materials in different applications. Many of them demonstrates catalytic properties, other used as a construction materials. Calcium silicates are the building blocks for cement and concrete. Theoretical description is essential for understanding of the molecular structure and electronic properties of these systems, and for the prediction of new materials with certain properties. Modeling 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.