Asta Research Group
Computational Materials Science


Our research involves the use of state-of-the-art computational tools in the modeling of complex materials systems for nanotechnology and energy. 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.

Calculated charge density for a uranium dioxide cell.

Molecular dynamics simulation of liquid Pb and solid Al (111) boundary.

Calculated charge density in a zeolitic imidazolate framework (ZIF).

Atomic resolution micrograph of a nanostructured alloy.