Title A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters $MAl_{4}$ - (M = Li, Na, K, Rb, Cu, Ag and Au)A quantum Monte Carlo study on electron correlation in all-metal aromatic clusters $MAl_{4}$ - (M = Li, Na, K, Rb, Cu, Ag and Au) Author Brito, Bráulio Gabriel A. Hai, G.-Q. Teixeira Rabelo, J.N. Cândido, Ladir Faculty/Department Faculty of Sciences. Physics Research group Condensed Matter Theory Publication type article Publication 2014Cambridge, 2014 Subject Physics Chemistry Source (journal) Physical chemistry, chemical physics / Chemical Society [London] - Cambridge, 1999, currens Volume/pages 16(2014):18, p. 8639-8645 ISSN 1463-9076 1463-9084 ISI 000334602900052 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract Using fixed-node diffusion quantum Monte Carlo (FN-DMC) simulation we investigate the electron correlation in all-metal aromatic clusters MAl4- (with M = Li, Na, K, Rb, Cu, Ag and Au). The electron detachment energies and electron affinities of the clusters are obtained. The vertical electron detachment energies obtained from the FN-DMC calculations are in very good agreement with the available experimental results. Calculations are also performed within the Hartree-Fock approximation, density-functional theory (DFT), and the couple-cluster (CCSD(T)) method. From the obtained results, we analyse the impact of the electron correlation effects in these bimetallic clusters and find that the correlation of the valence electrons contributes significantly to the detachment energies and electron affinities, varying between 20% and 50% of their total values. Furthermore, we discuss the electron correlation effects on the stability of the clusters as well as the accuracy of the DFT and CCSD(T) calculations in the present systems. E-info https://repository.uantwerpen.be/docman/iruaauth/a91de1/70f7642.pdf http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000334602900052&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000334602900052&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000334602900052&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle