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
Change e-e strength interaction
Moderator: bguster
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david.waroquiers
- Posts: 138
- Joined: Sat Aug 15, 2009 12:45 am
Re: Change e-e strength interaction
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
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