Publication
Title
Binding energies of small lithium clusters : a comparison of different theoretical calculations
Author
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.
Language
English
Source (journal)
Chemical physics letters. - Amsterdam
Publication
Amsterdam : 2014
ISSN
0009-2614
Volume/pages
616(2014), p. 212-216
ISI
000345397700038
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 13.01.2015
Last edited 18.06.2017
To cite this reference