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Exploiting locality: large-scale first-principles simulations of nanostructures

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Electronic structure calculations based on density-functional theory (DFT) have had a significant impact on the way in which materials are studied. Rapid advances in computer power have clearly played a major role; but as, if not more, important have been the development of methods and algorithms that extend the scale and the scope of such calculations.

I will highlight some recent developments in the ONETEP linear-scaling DFT code1. In particular, my talk will focus on two specific examples of its application to problems that are rather challenging for conventional cubic-scaling DFT approaches due to the large system sizes involved: (i) electron transport in carbon nanotube networks; and (ii) the structure of fullerene molecular crystals.

[1] www.onetep.org

This talk is part of the Theory of Condensed Matter series.

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