Predictive Theory and Modeling for the Materials Genome: FHI-aims
Monday, October 29, 2012
3:00 pm - 4:00 pm
Fitzpatrick Center Schiciano Auditorium Side B
Quantum mechanics is an essentially complete recipe to predict the properties and function of materials and molecules from the bottom up. For simple molecules and solids, such predictions can be made with routine, high-throughput capacity and accuracy today. Yet, much of the space of "real" materials is still a challenge. First, a necessary prerequisite for property predictions is to know which structures one can hope to "make" - but even conceptually simple materials can feature uncomfortably large or complex structures. Second, the current quantum-mechanical approaches work well for a large part of materials space, but can also fail with or without warning. We have realized our vision to overcome these challenges in FHI-aims, a comprehensive, accurate all-electron electronic structure code for molecules and periodic solids. Emphasis is placed on efficient scaling up to several thousand atoms, flexibility from rapid screening of many different structures up to gold-standard converged accuracy for specific properties, and on benchmark validation methods beyond traditional density functional theory. I will address two specific applications where all these aspects are essential: (i) Predicting the structure, dynamics and infrared spectroscopy of large peptide biomolecules, and (ii) the structure and energetics of the large-scale reconstructed, graphene-like periodic surfaces of SiC, one of the most promising candidates for future graphene-based electronics.