Hi,
I was wondering that when we set ALGO = scGW in vasp, then is the quasiparticle energy and wavefunctions updated only, or the V_xc is also updated in order to match the quasiparticle energies from G to those from G_0. It seems to me that the V_xc is updated after every iteration. If so, is it similar to the approach by Schilfgaarde i.e. is the V_xc set to V_xc = sum_ij (psi_nk) Re {Sigma (E_i) + Sigma (E_j)} (psi_nk) in order to minimize the difference of the dressed QP and bare QP ?
In my calculations, V_xc is given by:
V_xc (KS) = KS-energies - (Expect(T + V_ion + V_H ) + Expect(T+V_H+V_ion)^1 + Expect(V_x)^1). I am not sure I understand this. I would really appreciate it if you could kindly help me.
Thanks and Regards.
selfconsistent GW
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deep.phys08
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selfconsistent GW
Last edited by deep.phys08 on Wed May 28, 2014 8:11 pm, edited 1 time in total.
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support_vasp
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Re: selfconsistent GW
Hi,
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