[CPMD-list] More on HCTH

[Juerg Hutter]

Dear Erik

thank you for your work on the LSD HCTH functional.
There are people looking into this right now and
we will post updated code if we solve the problem.

Juerg

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Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Fri, 25 Jul 2003, Erik Santiso wrote:

>
> Hi again. I've fixed the problem I mentioned before in the HCTH routine, and now it is converging to a lower energy in the LSD case (as it should). However, the energy still seems incorrect. I have another question regarding the LSD_HCTH routine in lsd_func.f. When finding the opposite- and parallel- spin contributions to the correlation energy density to be used in the HCTH equations, the program is finding ecab from:
>
> ecab = ec(rho,0)-ec(rhoa,1)-ec(rhob,1)
>
> This comes from equation (7) of JCP 107, 8554. Now, this is not the exact equation in the paper. For a non-LSD calculation it would be right because the spin polarization of the total system is zero. However, for the LSD case I think the first term should be obtained using equation (8) of the PW paper (PRB 45, 13244) instead of being ec(rho,0). Is this right?
>
> Thanks again,
>
> Erik.
>
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