Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00428099" target="_blank" >RIV/61388955:_____/14:00428099 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1063/1.4866795" target="_blank" >http://dx.doi.org/10.1063/1.4866795</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/1.4866795" target="_blank" >10.1063/1.4866795</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure

Popis výsledku v původním jazyce

The novel multireference equation-of-motion coupled-cluster (MREOM-CC) approaches provide versatile and accurate access to a large number of electronic states. The methods proceed by a sequence of many-body similarity transformations and a subsequent diagonalization of the transformed Hamiltonian over a compact subspace. The transformed Hamiltonian is a connected entity and preserves spin- and spatial symmetry properties of the original Hamiltonian, but is no longer Hermitean. The final diagonalizationspaces are defined in terms of a complete active space (CAS) and limited excitations (1h, 1p, 2h, ... ) out of the CAS. The methods are invariant to rotations of orbitals within their respective subspaces (inactive, active, external). Applications to first row transition metal atoms (Cr, Mn, and Fe) are presented yielding results for up to 524 electronic states (for Cr) with an rms error compared to experiment of about 0.05 eV. The accuracy of the MREOM family of methods is closely relat

Název v anglickém jazyce

Communication: Multireference equation of motion coupled cluster: A transform and diagonalize approach to electronic structure

Popis výsledku anglicky

The novel multireference equation-of-motion coupled-cluster (MREOM-CC) approaches provide versatile and accurate access to a large number of electronic states. The methods proceed by a sequence of many-body similarity transformations and a subsequent diagonalization of the transformed Hamiltonian over a compact subspace. The transformed Hamiltonian is a connected entity and preserves spin- and spatial symmetry properties of the original Hamiltonian, but is no longer Hermitean. The final diagonalizationspaces are defined in terms of a complete active space (CAS) and limited excitations (1h, 1p, 2h, ... ) out of the CAS. The methods are invariant to rotations of orbitals within their respective subspaces (inactive, active, external). Applications to first row transition metal atoms (Cr, Mn, and Fe) are presented yielding results for up to 524 electronic states (for Cr) with an rms error compared to experiment of about 0.05 eV. The accuracy of the MREOM family of methods is closely relat

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

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Svazek periodika

140

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

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Kód UT WoS článku

000332485900002

EID výsledku v databázi Scopus

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