Home Forums setting the stage solids as quantum systems how to calculate the coulomb interaction energy per cell

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  • #11376
    Yan_DFT
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    Hi, i am confused about how to obtain the coulomb interaction energy per cell, can someone help me to list the step for the calculation, thanks a lot.

    #12002
    Alex_Relaxe
    Participant

    The formular to use is the electric potential energy: E=k(q1*q2)/r. With k=1/(4*pi*e0) being a constant that is ignored (or integrated in q). q1 and q2 are the charge e of an electron or -e for a proton. r is the distance that you can calculate dependant on d with pythagoras between the different particles (e-e, e-p, p-p). If you add these three terms together you get the total energy of the solid. Though for me this is only (-sqrt(2)+2)(q^2/d), which is a positive energy altogether. I am missing the factor 3, so still something is wrong…

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