ABINIT Discussion Forums

Dear ABINIT Dev. & Users,

I would like to know if there is a way to run calculations in ABINIT in which one can change the electron-electron strength interaction but leave the electron-nuclei strength interaction intact.

Thanks,
Temok

Hello,

That's a strange request .. In density functional theory with pseudopotentials, the electron(valence)-electron(valence) interaction is described through the exchange-correlation potential which itself depends on the electronic density of the valence electrons. The electron(valence)-electron(core) and electron(core)-electron(core) interaction is described within the pseudopotential. and the electron-nuclei is also described within the pseudopotential. You might read basic textbooks on Density Functional Theory and electronic structure to get a better insight on the underlying physical aspects of the method, for example :

Electronic Structure : Basic Theory and Practical Methods by Richard Martin (Cambridge University Press, 2004)

David