Multireference Coupled-Cluster Methods: Recent Developments

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F10%3A00346314" target="_blank" >RIV/61388955:_____/10:00346314 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Multireference Coupled-Cluster Methods: Recent Developments

Popis výsledku v původním jazyce

The objective of this paper is to provide an overview of various multi-reference (MR)coupled-cluster (CC) approaches, particularly those relating to our own research. Although MR CC methods have been around for almost three decades and much work has beenexpended on their develoment and implementation, no general purpose codes are presently available. In view of the complexity, inherent difficulties, and computational demands of both genuine valence and state universal (VU and SU) MR CC methods, attention has been directed towards the state selective os rtate specific (SS) approaches that focus on one stateat a time. These methods are based on either the genuine MR CC formalism or on a single-reference (SR) CC Ansatz, in which higher-than-pair clustersare accounted for by relying on basic ideas of general MR approaches.

Název v anglickém jazyce

Multireference Coupled-Cluster Methods: Recent Developments

Popis výsledku anglicky

The objective of this paper is to provide an overview of various multi-reference (MR)coupled-cluster (CC) approaches, particularly those relating to our own research. Although MR CC methods have been around for almost three decades and much work has beenexpended on their develoment and implementation, no general purpose codes are presently available. In view of the complexity, inherent difficulties, and computational demands of both genuine valence and state universal (VU and SU) MR CC methods, attention has been directed towards the state selective os rtate specific (SS) approaches that focus on one stateat a time. These methods are based on either the genuine MR CC formalism or on a single-reference (SR) CC Ansatz, in which higher-than-pair clustersare accounted for by relying on basic ideas of general MR approaches.

Druh

C - Kapitola v odborné knize

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GA203%2F07%2F0070" target="_blank" >GA203/07/0070: Počítačem asistovaná implementace multireferenčních coupled cluster metod</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

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

Název knihy nebo sborníku

Recent Progress in Coupled Cluster Methods. Theorey and Applications

ISBN

978-90-481-2884-6

Počet stran výsledku

34

Strana od-do

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Počet stran knihy

657

Název nakladatele

Springer

Místo vydání

Dordrecht

Kód UT WoS kapitoly

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