Relativistic DMRG-based externally corrected coupled cluster methods

Year from
2018
Year to
2020

Since its invention in solid state physics, the density matrix renormalization group (DMRG) method has proven itself as a powerful method for description of strongly correlated systems. In the last decade, it has also been successfully applied in quantum chemistry, where it has become a method of choice for strongly multiconfigurational systems. It has been implemented also in the relativistic 4-component formalism to handle molecules containing heavy atoms. Nevertheless, to achieve the ``chemical accuracy'', its lack of description of the dynamic correlation is a serious drawback. We suggest to exploit the information from the relativisti DMRG method to externally correct relativistic single- and multi-reference coupled cluster methods and include thus the remaining dynamic correlation. Our recent work has shown that this scheme gives promising results in the non-relativistic regime and we would like to extend its applicability to heavy atoms by implementing it in the relativistic form.

doc. Mgr. PITTNER Jiří Dr. rer. nat., DSc.

Room
102
Extension
2015
E-mail
jiri.pittner@jh-inst.cas.cz