7 - Multiple scattering theory for molecules and solids

Summary

For direct N-electron variational methods, the computational effort increases so rapidly with increasing N that alternative simplified methods must be used for calculations of the electronic structure of large molecules and solids. Especially for calculations of the electronic energy levels of solids (energy-band structure), the methodology of choice is that of independent-electron models, usually in the framework of density functional theory [189, 321, 90]. When restricted to local potentials, as in the local-density approximation (LDA), this is a valid variational theory for any N-electron system. It can readily be applied to heavy atoms by relativistic or semirelativistic modification of the kinetic energy operator in the orbital Kohn–Sham equations [229, 384].