Pennergy Seminar: Jeffrey Neaton, Physical Principles for Complex Energy Materials from ab initio Quantum Mechanics
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Event Date: 
Mon, 11/11/2013 - 12:00pm
Towne 337

Jeffrey B. Neaton
Director, Molecular Foundry
Lawrence Berkeley National Laboratory

New materials, architectures, and concepts are needed to realize many low-cost, sustainable energy conversion and carbon mitigation applications. The ability to guide the development of complex materials for such applications hinges on a basic understanding of the physical principles – or “design rules” – connecting their properties to chemical composition, structure, dimensionality, and environment. In recent years, ab initio computational approaches, based on density functional theory (DFT), have demonstrated ability to predict measurable properties of complex materials with good accuracy and chemical specificity without adjustable empirical parameters, i.e., through approximate solutions of the many-particle quantum mechanics of a system of interacting electrons in a field of nuclei. In this talk, I will discuss predictive DFT-based studies of phase behavior, adsorbate binding, and excited-state and optoelectronic properties of (i) organic-based semiconductors of relevance for photovoltaics applications and (ii) metal-organic frameworks of interest for carbon dioxide capture and separations. I will emphasize the connection of our calculations to recent experiments, and describe how they lead to new understanding of the nature of light-matter interactions, charge and energy flow, and gaseous adsorption and uptake at the nanoscale.

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