[Wien] High Temperature DFT

e for any help. Debojyoti Mukherjee. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091012/e423a0b3/attachment.htm>

[Wien] High Temperature DFT

Hi Debo, You can do DFT at zero temperature and then include phonon and electronic entropy. Basically, you get the ground state energy for zero temperature and then calculate the free energy at high temperature. Huolin 2009/10/12 Debojyoti Mukherjee : > Dear User, > I am new to the DFT calcualti

[Wien] High Temperature DFT

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[Wien] High Temperature DFT

I think this is correct, and incorrect. There are two issues here: a) At high T (how high?) what entropy terms are you going to include? Phonons can be included without problem. You can include the temperature dependence of the Fermi-Dirac distribution using TEMPS, and this is rigorously correct a