Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting

The dynamic electrical conductivity of dense Zr plasma near melting is calculated using ab initio molecular dynamics and the Kubo–Greenwood formula. The antisymmetrization of the electronic wave function is considered with the determinant of one-electron wave functions; exchange and correlation effects are treated via an exchange–correlation functional. Optical properties are restored using the Kramers–Kronig transformation. The influence of computational parameters and inner shell electrons on the results is thoroughly investigated. We demonstrate the convergence of our computations and analyze comparison with experimental data.