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BEGIN:VEVENT
DTSTAMP:20260627T211926Z
DTSTART;VALUE=DATE-TIME:20140730T133000
DTEND;VALUE=DATE-TIME:20140730T140000
SUMMARY:Nicholas Hine: Theory and Simulation of Nanomaterials with Linear
 -Scaling Density Functional Theory
TZID:Europe/London
UID:20140730-094d43454748d4f3014782b6287131c2@warwick.ac.uk
CREATED:20140729T152121Z
DESCRIPTION:Speaker: Nicholas Hine\, Cavendish Laboratory\, University of
  Cambridge Electronic structure methods based on density functional theo
 ry (DFT) have been highly successful in recent years at predicting the p
 roperties of bulk materials. However\, as the complexity and size of the
  system being studied is increased\, traditional DFT methods inevitably 
 hit a 'scaling wall' in terms of computational effort required\, which r
 ises as the cube of the number of atoms. This would seem to preclude use
 ful contact with experiment in the study of many nanomaterials\, includi
 ng nanocrystals\, interfaces\, proteins\, and disordered molecular cryst
 als\, which require accurate calculations on systems comprising many tho
 usands of atoms\, beyond the scaling wall. However\, alternative methodo
 logies exist\, based on the density matrix rather than eigenstates\, whi
 ch can exploit real-space localisation to achieve linear-scaling with sy
 stem size and make such calculations feasible and highly parallel. The O
 NETEP Linear-Scaling DFT code [1]\, of which I am an author\, combines t
 he benefits of linear-scaling\, efficient parallelisation\, and variatio
 nal convergence akin to plane-wave approaches\, together with a wide-ran
 ging set of features. I will present an overview of the method and discu
 ss a number of recent applications\, including semiconductor nanorods\, 
 pigment-protein complexes\, defects in metal oxides\, and candidate orga
 nic photovoltaic materials. [1] www.onetep.org
LOCATION:PLT
CATEGORIES:Theory Seminar
LAST-MODIFIED:20140729T152121Z
ORGANIZER;CN=Mona Shorehdeli:
END:VEVENT
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