[CPMD-list] Finite temperature (electron) DFT

[Axel Kohlmeyer]

On Thu, 21 Jul 2005, Isaac Tamblyn wrote:

IT> Hello,
IT> 

hi isaac,

IT> I can't seem to find the info on the website, so I'll ask a simple
IT> question here:

please also have a look at the material on juerg hutter's homepage:
http://www.pci.unizh.ch/gruppe.hutter/e/information.html

IT> Can CPMD do calculations where the electrons are not in the ground
IT> state? If so, is this what is meant by Free Energy Functional?

no. the free energy functional treats excitations in an
averaged fashion, i.e. assuming that the electrons equilibrate
much faster than the ions. this is most commonly used in CPMD
to treat metallic systems. 

for excited states you can use TDDFT or LSE (e.g. ROKS).

see the CPMD manual and the lecture note from juerg's homepage
for further details and references.

IT> Also, are there any examples/tutorials that cover this?

there is a tddft example in the CPMD-test distribution.
covering the calculation of electronic spectra and
MD in the S1 excited state.

regards,
	axel.

IT> 
IT> Thank you,
IT> 
IT> Isaac
IT> _______________________________________________
IT> CPMD-list mailing list
IT> CPMD-list at cpmd.org
IT> http://cpmd.org/mailman/listinfo/cpmd-list
IT> 
IT> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.