Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds.
Anatoly V. Titov, Nikolai S. Mosyagin, Timur A. Isaev, Aleksander N. Petrov
The methods which are actively used for electronic structure
calculations of low-lying states of heavy- and superheavy-element compounds
are briefly described. The advantages and disadvantages of the Dirac-Coulomb-Breit
Hamiltonian, Huzinaga-type potential, shape-consistent Relativistic Effective
Core Potential (RECP) and Generalized RECP are discussed.
The nonvariational technique of the electronic structure restoration in atomic cores after the RECP calculation of a molecule is presented.
The features of the 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 are presented.