Computational methods of quantum chemistry and relativistic effects in the electronic structure of heavy and superheavy elements
Seminars
Laboratory of Information Technologies
Seminar of the scientific department of computational physics
Date and Time: Tuesday, 14 December 2021, at 3:00 PM
Venue: room 310, Laboratory of Information Technologies; online seminar on Webex
Information about seminar and link to join
Seminar topic: “Computational methods of quantum chemistry and relativistic effects in the electronic structure of heavy and superheavy elements”
Authors: V. Yu. Yushankhai, L. A. Siurakshina
Speaker: V. Yu. Yushankhai
Abstract:
With an increase in the atomic number Z, a quantum description of the electronic structure of heavy elements and their chemical compounds can be achieved only in the relativistic approach. The report gives a general overview of methods of computational quantum chemistry in their development from the non-relativistic to relativistic limit. The results of applying these methods to describe a number of specific physical and chemical characteristics of systems containing the elements of the 6th and 7th periods of the Periodic Table are also considered.