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CATEGORIES:Electronic Structure Discussion Group
SUMMARY:Real space calculation of response functions using
non-diagonal supercells - Jonathan Lloyd-Williams
(TCM)
DTSTART;TZID=Europe/London:20150617T114000
DTEND;TZID=Europe/London:20150617T120000
UID:TALK59839AThttp://talks.cam.ac.uk
URL:http://talks.cam.ac.uk/talk/index/59839
DESCRIPTION:We study the direct calculation of response functi
ons using real space methods. By considering super
cell matrices with non-zero off-diagonal elements\
, we show that it is possible to determine the res
ponse of a periodic system to a perturbation chara
cterized by a wave vector with fractional coordina
tes k = ( m1/n1\, m2/n2\, m3/n3 )\, where m1/n1\,
m2/n2\, and m3/n3 are reduced fractions\, using a
supercell containing l_123 primitive\ncells\, wher
e l_123 is the lowest common multiple of n1\, n2\,
and n3. Utilizing such supercells facilitates the
performance of real space first principles vibrat
ional calculations using Brillouin zone grids of u
nprecedented size. We calculate highly converged v
alues of the zero-point renormalization to the the
rmal and optical band gaps of diamond arising from
electron-phonon coupling. The use of non-diagonal
supercell matrices enables\nreal space methods to
address problems that were previously only access
ible to perturbative methods.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
CONTACT:Dr. Mike Towler
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