1 | Often you want to find eigenstates |
2 | where operator H is diagonal with respect to basis set . However, this is usually impossible. |
3 | Often one knows that |
4 | for example, if the compound is ,then is the "free" Hamiltonian for isolated molecules |
5 | and is the interaction, i.e. the forces between atoms. |
6 | Simple states diagonalize , but will be nonzero for "most" i and j. |