Density functional LCAO calculations of periodic systems. Effect of an ‘a posteriori’ correction of the Hartree-Fock energy on the physical properties of ionic sulfur compounds

Density functional LCAO calculation of p

Density functional LCAO calculation of periodic systems. A posteriori correction of the Hartree-Fock energy of covalent and ionic crystals

✍ M. Causà; A. Zupan 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 795 KB

Numerous density functional theory formulas proposed in the literature are used to compute the total electronic energy of solids, integrating a posteriori functionals of electronic density, obtained with the periodic linear combination of the atomic orbitals Hartree-Fock method. Formation energies,