Recent Developments in Multiple Scattering Theory and Density Functional Theory for Molecules and Solids

摘要: Density functional theory (DFT) and multiple scattering (MST) have been used extensively for calculations in condensed matter physics of the electronic structure materials built from atomic species throughout periodic table. As originally formulated muffin-tin model, MST general gave disappointing results applications to molecules, which discouraged use this methodology. Recent developments so-called ‘full-potential’ removed these constraints while retaining computational efficiency associated with methods. Full-potential is reviewed here, emphasis on theoretical basis methods that are viable molecules. Several recent formalism DFT reviewed, particular reference-state DFT, frees constraint density variational model state must be identical true ground state, places context Fermi liquid Landau. The self-interaction corrections reexamined point view.