Simulations

Over the past four years the Pavanello Research Group has developed an array of density embedding methods for the description of periodic and molecular systems alike, their Born-Oppenheimer adiabatic dynamics, as well as nonadiabatic Ehrenfest dynamics. The overarching goal of this effort has been to allow first principle simulations to approach realistic time- and length-scales, and to shed light on the dynamical behavior of complex systems. Our theory development has resulted in a new open-source density embedding software called embedded Quantum-ESPRESSO –...

The grain microstructure is well-known to have a profound influence on the properties of materials so there is great interest in the properties of grain boundaries. Atomic-scale simulations have been used to study grain boundary properties for over three decades, but there are still many unanswered questions. This reflects the complexity associated with the five geometric degrees of freedom, temperature, and alloy additions and impurities. In this talk,...