Asta Research Group
Computational Materials Science


Our research involves the use of state-of-the-art computational tools in the modeling and design of complex materials systems for structural and energy related applications. In this context, first-principles-based atomic-scale modeling and simulation methods are applied in studies of the structural, thermodynamic and dynamic properties of bulk phases, surfaces and interfaces.

Alloy Design

Interfacial Phenomena

Materials for Energy Applications

Group News

November 22, 2016:
Danny and co-workers have created a new code for automating charged defect calculations with DFT. A pre-print of the paper has been posted to Arxiv and the code can be downloaded for free here.

July 13, 2016:
Congratulations to Isaac Markus for filing his PhD thesis and graduating!

April 18, 2016:
Congratulations to Rodrigo Freitas for passing his PhD qualifying exam!

For more news go to our group activities page.