Počet záznamů: 1

Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain

SYSNO ASEP	0524281
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain
Tvůrce(i)	Brandejs, Jan (UFCH-W)_{ORCID, RID} Višňák, Jakub (UFCH-W)_{RID, ORCID, SAI} Veis, Libor (UFCH-W)_{RID, ORCID} Maté, M. (HU) Legeza, Ö. (HU) Pittner, Jiří (UFCH-W)_{RID, ORCID}
Číslo článku	174107
Zdroj.dok.	Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606 Roč. 152, č. 17 (2020)
Poč.str.	8 s.
Jazyk dok.	eng - angličtina
Země vyd.	US - Spojené státy americké
Klíč. slova	Dynamical correlation ; Coupled-cluster methods ; Dirac-Coulomb Hamiltonian
Vědní obor RIV	CF - Fyzikální chemie a teoretická chemie
Obor OECD	Physical chemistry
CEP	GA18-24563S GA ČR - Grantová agentura ČR
Způsob publikování	Open access s časovým embargem (01.05.2021)
Institucionální podpora	UFCH-W - RVO:61388955
UT WOS	000532172000001
EID SCOPUS	85084721416
DOI	10.1063/1.5144974
Anotace	There are three essential problems in computational relativistic chemistry: Electrons moving at relativistic speeds, close lying states, and dynamical correlation. Currently available quantum-chemical methods are capable of solving systems with one or two of these issues. However, there is a significant class of molecules in which all the three effects are present. These are the heavier transition metal compounds, lanthanides, and actinides with open d or f shells. For such systems, sufficiently accurate numerical methods are not available, which hinders the application of theoretical chemistry in this field. In this paper, we combine two numerical methods in order to address this challenging class of molecules. These are the relativistic versions of coupled cluster methods and the density matrix renormalization group (DMRG) method. To the best of our knowledge, this is the first relativistic implementation of the coupled cluster method externally corrected by DMRG. The method brings a significant reduction of computational costs as we demonstrate on the system of TlH, AsH, and SbH.
Pracoviště	Ústav fyzikální chemie J.Heyrovského
Kontakt	Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
Rok sběru	2021
Elektronická adresa	http://hdl.handle.net/11104/0308652

Počet záznamů: 1