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Thursday 23 April 2015, 14:15-15:15
Exploiting locality: large-scale first-principles simulations of nanostructures
- đ¤ Speaker: Dr Arash Mostofi, Imperial College London đ Website
- đ Date & Time: Thursday 23 April 2015, 14:15 - 15:15
- đ Venue: TCM Seminar Room, Cavendish Laboratory
Abstract
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
Series This talk is part of the Theory of Condensed Matter series.
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