MODEL POTENTIALS IN NUMERICAL LOCAL DENSITY FUNCTIONAL METHODSстатья
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Аннотация:The numerical model potential approach based on the use of nonempirical atomic pseudopotentials is developed within a discrete variational method of the local density functional formalism. As test examples are considered the O2, Cl2, and O3 molecules and the PdCl4(2-) and PdCl6(2-) anions. For the homonuclear molecules the ground state spectroscopic characteristics are calculated. It is shown that the model potentials allow reliable reproduction of the results of the all-electron calculations.