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

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• Prof. David Bowler, University College London
• Thursday 19 November 2015, 14:15-15:15
• TCM Seminar Room, Cavendish Laboratory.

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)

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