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

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

• Dr Arash Mostofi, Imperial College London
• Thursday 23 April 2015, 14:15-15:15
• TCM Seminar Room, Cavendish Laboratory.

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.

[1] www.onetep.org

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

This talk is included in these lists:

• All Cavendish Laboratory Seminars
• All Talks (aka the CURE list)
• Centre for Health Leadership and Enterprise
• Combined TCM Seminars and TCM blackboard seminar listing
• Featured lists
• Lennard-Jones Centre external
• ME Seminar
• Neurons, Fake News, DNA and your iPhone: The Mathematics of Information
• PMRFPS's
• School of Physical Sciences
• TCM Seminar Room, Cavendish Laboratory
• Theory of Condensed Matter
• Thin Film Magnetic Talks
• few29

Note that ex-directory lists are not shown.