WFU Physics and CEES Colloquium

TITLE: An Advanced Electronic Structure Approach for Challenges in Molecular and Energy Applications

SPEAKER: Professor Volker Blum ,

TIME: Wednesday March 2, 2016 at 4:00 PM

PLACE: Room 101 Olin Physical Laboratory

Predictive electronic structure theory, firmly rooted in the first principles of theoretical physics, is now a leading driving force for simulation that provide insights, understanding and new predictions almost universally across the spaces of materials science, chemistry, and other disciplines of science and engineering. This talk will first outline the concepts behind the all-electron electronic structure framework FHI-aims that our group, together with others around the globe, is crafting to provide such insights at the needed scales and accuracy. Key principles behind the code include a focus on high accuracy methods that can be applied to large nanostructured systems (present limits at several thousand atoms for production calculations), covering density functional based approaches as well as many-body approaches for the ground state and excited states of materials. In the molecular space, the overall approach helps us unravel the complex configurational spaces of biomolecular systems up to 20-residue peptides with first-principles accuracy. In the space of energy-related materials, we show how hybrid density functional based methods help us predict the electronic structure of organic-inorganic hybrid crystalline perovskite based materials with complex, functional organic components, tightly coupled to ongoing experimental work on this exciting new class of materials.