Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds

摘要

The methods which are actively used for electronic structure calculations oflow-lying states of heavy- and superheavy-element compounds are brieflydescribed. The advantages and disadvantages of calculations with theDirac-Coulomb-Breit Hamiltonian, Huzinaga-type pseudopotential,shape-consistent Relativistic Effective Core Potential (RECP) and GeneralizedRECP are discussed. The nonvariational technique of the electronic structurerestoration in atomic cores after the RECP calculation of a molecule ispresented. The features of some approaches accounting for electron correlation,the configuration interaction and coupled cluster methods, are also described.The results of calculations on E113, E114, U and other heavy-atom systems arepresented.