Optimised local orbitals for linear-scaling density-functional theory and beyond

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

• Peter Haynes, Imperial
• Thursday 20 January 2011, 13:45-15:00
• Theory Library.

If you have a question about this talk, please contact Dr Dimitri M Gangardt.

I will give an outline of the key features of the linear-scaling method for density-functional theory (DFT) that has been implemented in the ONETEP code [1-3], including the in situ optimisation of local orbitals expanded in a basis set of primitive Fourier-Lagrange functions that enables plane-wave accuracy to be achieved. By way of example, the method is applied to entire GaAs nanorods consisting of thousands of atoms to study the dramatic effects of surface relaxation and termination on electronic charge distribution. I will show that a second set of local orbitals is required to describe the unoccupied states needed for the calculation of excitations and discuss the prospects of this method for theory beyond the level of DFT .

1 Skylaris et al., J. Chem. Phys. 122, 084119 (2005) 2 Haynes et al., Psi-k Newsletter 72, 78 (2005) 3 www.onetep.org

This talk is part of the Theoretical Physics Seminars series.

This talk is included in these lists:

• Bham Talks
• Theoretical Physics Seminars
• Theory Library
• What's on in Physics?

Note that ex-directory lists are not shown.