NUMERICAL-MODELS OF POTENTIAL IN LOCAL DENSITY FUNCTIONAL METHODстатья
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Дата последнего поиска статьи во внешних источниках: 24 октября 2016 г.
Аннотация:Within the framework of a set of programs realizing a solution of local density functional equations by a discrete variation method, an approach using a numerical model potential has been developed, based on ab initio atomic pseudopotentials. Calculations of electronic structure are presented for O2 molecules and PdCl4(2-) and PdCl6(2-) anions, in the all-electron variant and also in variants with various modifications of the model potential. Good quantitative agreement was found between the results obtained using the model potentials and the data from the all-electron calculations.