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Grants

TOPIC: Development and Application of Quantum Chemical Methods

DMRG-based externally corrected multireference coupled cluster methods

2016-2018

GA16-12052S, Grant Agency of the Czech Republic

Abstract: Since its invention in solids 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. Nevertheless, to achieve the ``chemical accuracy', its lack of description of the dynamic correlation is a serious drawback. We suggest to combine the DMRG method and externally corrected coupled cluster techniques, which will exploit the information obtained from DMRG and include the remaining dynamic correlation effects missing in DMRG itself. We expect the resulting methods to be suitable for accurate and efficient calculations of strongly correlated molecular systems. Key words: coupled cluster; multireference; density matrix; renormalization group; DMRG

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

    Department: Department of Theoretical Chemistry
    Phone: (+420) 26605 2015
    Fax: (+420) 286582307
    E-mail: jiri.pittneratjh-inst.cas.cz
    WWW: http://www.jh-inst.cas.cz/~pittner
    Room: 102


http://www.rvvi.cz/cep?ss=detail&n=0&h=GA16-12052S


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