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

A. V. Titov·N. S. Mosyagin·T. A. Isaev·A. N. Petrov
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Abstract

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 calculations with the Dirac-Coulomb-Breit Hamiltonian, Huzinaga-type pseudopotential, 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 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 are presented.

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A. V. Titov, N. S. Mosyagin, T. A. Isaev, A. N. Petrov. 2002-09-09. Accuracy and efficiency of modern methods for electronic structure calculation on heavy- and superheavy-element compounds. https://doi.org/10.1134/1.1586430

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