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CATEGORIES:Theory of Condensed Matter
SUMMARY:Whatâ€™s the point of linear-scaling electronic stru
cture methods? - Prof. Peter Haynes\, Imperial Col
lege London
DTSTART;TZID=Europe/London:20140213T141500
DTEND;TZID=Europe/London:20140213T151500
UID:TALK49847AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/49847
DESCRIPTION:It is over 20 years since Yang proposed the first
"divide-and-conquer" linear-scaling method [1]. Si
nce then there has been a lot of fuss about the de
velopment of O(N) methods but relatively little to
show for it in terms of practical applications. I
n this talk I will suggest why this is the case an
d how it may be addressed. \n\nFirst\, I will brie
fly outline the scheme implemented in the ONETEP c
ode [2]\, focussing on the in situ optimisation of
local orbitals that enables plane-wave accuracy t
o be achieved. I will suggest that the resulting "
non-orthogonal generalised Wannier functions" may
be used in a manner similar to maximally localised
Wannier functions e.g. to interpolate band struct
ure. \n\nSecond\, I will suggest three strategies
for exploiting the capability of linear-scaling me
thods to perform large-scale electronic structure
calculations\, each illustrated with an example. 1
. low-dimensional systems where the configuration
space to be explored is relatively simple\, with r
eference to simulations of entire polar semiconduc
tor nanorods that are amenable to O(N) methods. 2.
the role of linear-scaling methods in a multiscal
e approach\, such as the fitting of classical forc
e fields to explore configuration space by molecul
ar dynamics\, as shown by the prediction of amyloi
d fibril structure using computational NMR spectro
scopy. 3. theoretical spectroscopy to establish a
direct link between simulation and experiment invo
lving recent development of local orbital methods
for performing time-dependent density-functional t
heory calculations to obtain optical absorption sp
ectra.\n\n[1] Phys. Rev. Lett. 66\, 1438 (1991) **\n[2] www.onetep.org
LOCATION:TCM Seminar Room\, Cavendish Laboratory
CONTACT:Dr G Moller
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**