Dear Nidhi,
On 24/09/2008, at 8:50, Nidhi Sharma wrote:
Dear Users,
I have computed the high pressure properties and electronic
structure calculations of a semiconducting heavy earth compounds
with LDA and non-relativistic, alongwith polarization orbitals :
perturbative polarization. I got underestimated results on phase
transition and enrergy gap by an amount of 2-3 %, which seems to be
within the limits of DFT - LDA.
Is it necessary that LDA not capable to describe the strong
correlations in heavy earth compounds with f electrons if one
doesnot include spin effect during calculations ?
Does it mean that we might have got the right answer for a wrong
reason using SIESTA with LDA ? If so, what may be the causes ?
Maybe there is error cancellation, have you studied the literature? In
my limited experience with f electrons the results are reasonable.
Regards,
Eduardo
May someone answer these queries for my satisfaction ?
Thanks in anticipation,
Nidhi
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