DERIVATION OF FORCE THEOREMS IN DENSITY-FUNCTIONAL THEORY - APPLICATION TO THE FULL-POTENTIAL LMTO METHOD

A systematic technique for deriving force theorems within density-func tional theory is presented. It is based on an arbitrary guess at the r esponse of the electrons to a shift of a nucleus, yielding a valid for ce theorem for each choice. Application to the full-potential linear-m uffin-tin-orbital method gives a workable force expression which is un usually insensitive to deviations from self-consistency.