[Wannier] center of wannier
Mohammad R. Rasoulian
mrasolian at gmail.com
Mon Aug 24 16:08:34 CEST 2009
my trial wave is gn(X)=sigma L (Cn,L*Ul(r)YL(r))
that r=X-t is the position relative to the center of the atom L=(l,lz)
and Cn,L control the angular distribution of gn(X) and type of the orbital
for example s or sp3 or ... .
Ul(r) is radial part of wave function.this is for atom center trial Wannier
for where the center of trial Wannier function do not coincide with the
center of atom gn(X) should be constructed as a linear combination of two
localized orbital .
but for example for diamond that has fcc structure and two atom in basis .
the Ul(r) for atoms in (0,0,0) and in (0.5,0.5,0) and in (0,0.5,0.5) are
similar so for similar orbitals the gn(X)s are not different .
therefor the linear combination of gn(X) for each of that atom are one
result . in fact it is not different which of them we should apply for
center ? and it shows that we can't define the center of trial wannier
function exactly? and for definite center we can't apply the role of the
Am i right?
How we can calculate gn(X) for bond center type exactly ? or how we can
highlight the position of center? or what is the way that each atom give us
the different center exactly?
Mohammad Reza Rasoulian
Computational Condensed Matter Research Lab
Physics Department, Isfahan University of Technology, Iran
Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746
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