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CATEGORIES:Theoretical Physics Seminars
SUMMARY:Optimised local orbitals for linear-scaling densit
y-functional theory and beyond - Peter Haynes\, Im
perial
DTSTART:20110120T134500Z
DTEND:20110120T150000Z
UID:TALK471AT
URL:/talk/index/471
DESCRIPTION:I will give an outline of the key features of the
linear-scaling method for density-functional theor
y (DFT) that has been implemented in the ONETEP co
de [1-3]\, including the in situ optimisation of l
ocal orbitals expanded in a basis set of primitive
Fourier-Lagrange functions that enables plane-wav
e accuracy to be achieved. By way of example\, the
method is applied to entire GaAs nanorods consist
ing of thousands of atoms to study the dramatic ef
fects of surface relaxation and termination on ele
ctronic charge distribution. I will show that a se
cond set of local orbitals is required to describe
the unoccupied states needed for the calculation
of excitations and discuss the prospects of this m
ethod for theory beyond the level of DFT.\n\n1 Sky
laris et al.\, J. Chem. Phys. 122\, 084119 (2005)\
n2 Haynes et al.\, Psi-k Newsletter 72\, 78 (2005)
\n3 www.onetep.org\n
LOCATION:Theory Library
CONTACT:Dr Dimitri M Gangardt
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