University of Cambridge > > Theory of Condensed Matter > Exploiting locality: large-scale first-principles simulations of nanostructures

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

Add to your list(s) Download to your calendar using vCal

If you have a question about this talk, please contact Gareth Conduit.

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.


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

Tell a friend about this talk:

This talk is included in these lists:

Note that ex-directory lists are not shown.


© 2006-2023, University of Cambridge. Contact Us | Help and Documentation | Privacy and Publicity