Density functional <scp>LCAO</scp> calculations for solids: Comparison among Hartree–Fock, <scp>DFT</scp> local density approximation, and <scp>DFT</scp> generalized gradient approximation structural properties
Abstract In this article, the results of a recently implemented DFT a posteriori and Kohn‐Sham ( KS ) linear combination of atomic orbital computational scheme for solids are pr...