Electronic Density with wien2k ( TiC example ) скачать в хорошем качестве

Electronic Density with wien2k ( TiC example )

The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT) The WIEN2k package is a computer program written in Fortran which performs quantum mechanical calculations on periodic solids. It uses the full-potential augmented plane-wave and local-orbitals [FP-APW+lo] basis set to solve the Kohn–Sham equations of density functional theory. electronic density of titanium and carbon TiC atom is calculated from wien2k manual user guide example the electronic density and bonding can be differentiated visually