| Popis: |
An all-electron formulation of density-functional linear-response theory is presented. It is based on representing the first-order corrections to the one-electron wave functions in terms of a muffin-tin basis set. This, for instance, makes ab initio calculations of lattice dynamics for transition-metal systems possible. The computability is demonstrated for phonon dispersions in Nb and the results are found to be in excellent agreement with frozen-phonon calculations and with experimental data |
