I'm reading one book " Methods of Electronic structure calculations", in which Extended Huckel Model" is described and also some papers about it. Thanks for your suggestion. However, I don't think it works for my purpose. as you said, it' Not what current computational methos use.
In fact...
Yes. Gokul43201
Those particles / clusters embeded in metallic materials. And if we ignore the influence of necleus. We can say those clusters are in the electron gas, can't we.
In the book of
Planewaves, pseudopotentials and the LAPW-method,
D. Singh, Kluwer Academic Publishing (1994), ISBN 0-7923-9421-7
it gives some introduction.
In fact, my idea is like that the reaction of two atoms in the water solution is unlike the reaction in air condition, since water provide an environment of dipole. Analogically, it should also be different if we put them in metal matrix.
Yes, my purpose is try to describe atoms and moleculars in the charge background . The number of background electrons can be derived by the density of free electron gas multify the volume occupied by solute atom.
in solid solution , one type of element will keep its crystal lattice almost...
Thanks for your explanation!
But the point now is not on Metal, I don't care the conductivity or magnetism of metal matrix. My interest is now on the solute atoms in the metal matrix. Metal matrix is just an environment of solute atoms, like the function of water for the ions reaction in...
Sorry for unclarity of the question!
we know that the model of free electron gas is just one model for explanation the property of metal. Though it is quite old and out of fashion, it might be still qualified to simplify the system containing dilute alloy atoms in the metal matrix, for...
I try to to some first principle calculation in the environment of free electron gas. For intance, the total energy of one atom or a cluster in the free electron gas.
What kind of calculation program could I choose ? I only know that VASP provide an opion to create charged background...