Dear QM experts,
I am going to perform a simple QM calculation from my resulted MD structures in order to analysis their photoelectric properties. But unfortunately I am new in the area and I have no idea which method I can use. my model size included more than 500.000atoms actually.
According to my researches, it seems that DFTB is more suitable QM analysis method for large systems. However, I have not find any paper for large model systems yet.
So, any comment in this regard is highly appreciated.
Yours faithfully,
Bahman
From looking at your profile you are dealing with materials?
What kind? Optical properties? Usually you would look into Solid State Physics, or Material Science or Statistical Mechanics.
Is it a solid or a gas?
MD is material device?
What do you call DFTB ?Density Functional tight binding? is a strange combination.
Be more specific
Dear Juan Weisz,
Thank you for your response. Yes, my background is materials science and engineering. Actually, I have produced a solid atomic structure of TiO2-anatase by molecular dynamics method . I would like to know how this atomic structure can influence on band gap size and energy levels of electrons.
I was reading a paper mentioning that DFTB is suitable QM method for large systems.
Regards,
Bahman
Bahman
I have no direct experience with this material, but in general terms I think that titanium dioxide is an insulator with a wide gap,
so the Fermi level lies in that gap.
Of course it is possible that a material with just a few number of atoms does not behave like the bulk material. Surface states are also important. It would still be an insulator, with more reason, I think.
Regards, Juan
Juan,
titanium dioxide is rather a semiconductor and If it exposure under UV light, electrons may jump from the valance layer to conductive layer. Now, I would like to study the influence of structure on this phenomena.
Regards, Bahman
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