Hey. I got a locked configuration of atoms, that is there positions are fixed. I would like to calculate the energy of this configuration and also the electron density. I've looked around on the internet and in some books and found that maybe Density Functional Theory (DFT) is the answer. If for example each atom has 2 electrons, and there are 5 atoms, can I just solve the kohn sham equation (where the external potetial is the one generated from the 5 atoms) in a self consistent way and get all these things http://en.wikipedia.org/wiki/Kohn–Sham_equations. I meen will this give me a electron density where some of the atoms are bonding and some are not, that is will the electron density be directional between bonding atoms. If this is a way to solve my problem can anyone give me some litterature that describes how to make these calculations numerically.