Theoretical seminar | 15 June 2022

A combined method (periodic+cluster) for modeling materials using compound-tunable embedding potential (CTEP) [1-3], which is formulated on the basis of the generalized relativistic effective core potential (GRECP) theory [4], is discussed. The prospects of this approach for studying materials both with point defects containing transition metals (d-elements), actinides & lanthanides (f-elements)   [1–2] and with periodically arranged d,f-elements [3] are discussed as a tool for analyzing experimental data describing local characteristics of such materials [5-7], and for predicting the properties of materials at the level of accuracy of molecular studies.

References:
[1] Yu. V. Lomachuk et al., PCCP 22, 17922 (2020).
[2] D. A. Maltsev et al., PRB 103, 205105 (2021).
[3] V. M. Shakhova et al., PCCP, to be published (2022).
[4] A.V.Titov et al., IJQC 71, 359 (1999); N.S.Mosyagin et al., IJQC 116, 301 (2016).
[5] A.V.Titov et al., PRA 90, 52522 (2014); LV.Skripnikov et al., PRA 91, 42504 (2015)
[6] Y.V. Lomachuk et al., PRA 88, 062511 (2013).
[7] A.V.Oleinichenko et al., in Supercomputing, Commun. Comp. & Inform. Science, (Springer, Cham, 2020), 1331, 375; EXP-T code: [http://qchem.pnpi.spb.ru/expt].