Density-Functional Perturbation Theory

Abstract

The calculation of vibrational properties of materials from their electronic structure is an important goal for materials modeling. A wide variety of physical properties of materials depend on their lattice-dynamical behavior: specific heats, thermal expansion, and heat conduction; phenomena related to the electron-phonon interaction such as the resistivity of metals, superconductivity, and the temperature dependence of optical spectra, are just a few of them. Moreover, vibrational spectroscopy is a very important tool for the characterization of materials. Vibrational frequencies are routinely and accurately measured mainly using infrared and Raman spectroscopy, as well as inelastic neutron scattering. The resulting vibrational spectra are a sensitive probe of the local bonding and chemical structure. Accurate calculations of frequencies and displacement patterns can thus yield a wealth of information on the atomic and electronic structure of materials.