University of Cambridge > Talks.cam > Theory of Condensed Matter > Recent progress in linear scaling DFT: Molecular dynamics, basis sets and applications

  Browse A-Z

Log in

University Account External (via Google)

🔐 Log In

Information on

Subscribing to talksdetails Finding a talkdetails Adding a talkdetails Disseminating talksdetails Help and Documentationdetails

ℹī¸ Information

Recent progress in linear scaling DFT: Molecular dynamics, basis sets and applications

Download to your calendar using vCal

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

Linear scaling DFT is becoming a relatively mature technique1, with several codes available world-wide, and applications to systems with tens of thousands to millions of atoms2 being published. I will briefly describe the basic ideas of linear scaling DFT , with reference to the CONQUEST code3, and then go on to discuss our recent developments, including molecular dynamics on 32,000+ atoms4, new directions in basis sets5, and applications to the growth of strain-induced Ge islands on silicon.

[1] Rep. Prog. Phys. 75, 036503 (2012) [2] J. Phys.:Condens. Matter 22, 07420 (2010) [3] http://www.order-n.org/ [4] J. Chem. Theor. Comput. 10, 5419 (2014) [5] J. Chem. Theor. Comput. 10, 4813 (2014)

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

This talk is included in these lists:

Note that ex-directory lists are not shown.

Other lists

in person at Gurdon Institute Department of Pathology Lecture Theatre Main Lecture Theatre, Divinity School, St John's College, Cambridge

Other talks

Group Work Non-stationarity in structural dynamics, challenges and implications for modelling and structural health monitoring Disentangling preventative & ejective AGN feedback on a population basis with simulations, observations & machine learning Title to be confirmed Dept of Zoology Inaugural lecture: 'Through the lens of a bee: from the past to the future' Title TBC
 

Š 2006-2025 Talks.cam, University of Cambridge. Contact Us | Help and Documentation | Privacy and Publicity