Title
Binding energies of small lithium clusters : a comparison of different theoretical calculations
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Chemistry
Source (journal)
Chemical physics letters. - Amsterdam
Volume/pages
616(2014) , p. 212-216
ISSN
0009-2614
ISI
000345397700038
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
In order to compare different calculations used in theoretical studies on lithium clusters, we have calculated the binding energies of small lithium clusters using all electron diffusion quantum Monte Carlo (DMC) simulation, coupled-cluster (CCSD(T)) approach, as well as density functional theory (DFT) with different exchange-correlation (xc) functionals. The obtained DMC results are in very good agreement with available experimental data and with CCSD(T) calculations. However, the DFT results depend strongly on the approximations for the xc functional. Furthermore, considering the DMC result as a benchmark, we obtain the electron correlation energy of the clusters and quantify its contribution to the binding energies. (C) 2014 Elsevier B.V. All rights reserved.
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