xps simulation

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x-ray photoeectron spectroscopy (xps) simulation
dear Nwchem community,
 I am a newby of nwchem code, but I like very much its functionality and the performance. Up to now I have published my papers with gaussian09 and cp2k code, but for molecular calculations I want to move from gaussian to nwchem. here the question:
I am interested to evaluate the xps signal of several molucules with dft calculations, and I see in the litterature that the delta-scf methods is adopted (the trivial values of the core electron is not the xps signal beccause of the koopman theorem is not valid within the dft framework). briefly, it is necessary to evaluate the wavefunction of the system in the classical ground state and by variing the core electron occupation (to simulate the escape of one core electron from the molecule). I do not kknow if and how this issue is solvable with nwchem.
thanks
Alessandro

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Hi Alessandro,

We have released new core excitation capability with TDDFT as part of NWChem 6.3.
For XPS, I have some development/experimental capabiilty that has not been released yet, but this would be a good opportunity to try it out on your systems. Please send me a separate email and we can explore this further.

Best regards,
-Niri
niri.govind@pnl.gov

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Hi Niri,

I'm using Nwchem to study some structures adsorbed on graphene. It will interesting to simulate the XPS spectra of them. Could you help me?

Alexander.

Quote:Niri Aug 2nd 9:53 am
Hi Alessandro,

We have released new core excitation capability with TDDFT as part of NWChem 6.3.
For XPS, I have some development/experimental capabiilty that has not been released yet, but this would be a good opportunity to try it out on your systems. Please send me a separate email and we can explore this further.

Best regards,
-Niri
niri.govind@pnl.gov
Edited On 9:14:43 AM PDT - Thu, Apr 23rd 2015 by Edoapra


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