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The 200 TFLOPS Xeon cluster "OCuLUS" at PC2. Picture by K. Holtgrewe

In the research group “Ab initio theory of ferroelectric materials” we perform quantum mechanics simulations to predict and understand the properties of complex materials. Modeling the macroscopic properties of a given material on the basis of its microscopic (atomic) structure is a challenging task, which is carried out in two steps. The electronic ground state of the investigated system is modeled in the framework of the density functional theory (DFT). Using it as a starting point, structural and electronic excitations can be calculated. Ab initio molecular dynamics is employed to reproduce the temporal evolution of atomic systems and gain information about phase transitions. Solid state surfaces and interfaces as well as ferroelectrics are our main research topics. → MORE

Head

Jun. Prof. Dr. Simone Sanna

Theoretical Materials Physics

Simone Sanna

Member of:

The University for the Information Society