A superconfiguration code based on the local density approximation

Abstract The local density approximation (LDA) has been applied in a version of the SCO code based on the superconfiguration method. The self-consistent-field LDA equations for each superconfiguration are obtained by minimization of the free-energy functional with an appropriate number of constraints which guarantee the required populations of supershells. The one-electron states resulting from these SCF equations are then used in the Hartree–Fock formulas for transition energies, oscillator-strengths, UTA (or SOSA) widths and shifts and in the superconfiguration statistical sums. Applications of the present method to model the measured transmission 3d–4f spectra of low-temperature samarium plasma are discussed. It is found that the presented method gives results very close to those obtained using the finite temperature Hartree–Fock SCF atomic physics provided that: (a) the effective LDA potential contains the Kohn–Sham exchange supplemented by a correlation contribution and (b) the orbital relaxation effects are taken into account. Examples of calculated transmission spectra with and without inclusion of screening in the case of 2p–3d transitions in low-temperature iron plasma at small ( 0.004 g/cm3) and solid densities are also shown.