Binding energies of small lithium clusters: A comparison of different theoretical calculations

被引：34

作者：

Brito, B. G. A. ^{[1
,3
]}

Candido, Ladir ^{[2
]}

Teixeira Rabelo, J. N. ^{[2
]}

Hai, G. -Q. ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Fis Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil

[2] Univ Fed Goias, Inst Fis, BR-74001970 Goiania, Go, Brazil

[3] Univ Antwerp, Dept Fys, B-2020 Antwerp, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 616卷

基金：

巴西圣保罗研究基金会;

关键词：

AB-INITIO; ELECTRONIC-STRUCTURE; LI-N; CONFIGURATION-INTERACTION; QUANTUM-CHEMISTRY; METAL-CLUSTERS; WAVE-FUNCTIONS; MONTE-CARLO; PREDICTIONS; GEOMETRY;

D O I：

10.1016/j.cplett.2014.10.044

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：212 / 216

页数：5

共 32 条

[11] THE PHYSICS OF SIMPLE METAL-CLUSTERS - EXPERIMENTAL ASPECTS AND SIMPLE-MODELS [J].

DEHEER, WA .

REVIEWS OF MODERN PHYSICS, 1993, 65 (03) :611-676

[12] Variance-minimization scheme for optimizing Jastrow factors [J].

Drummond, ND ;

Needs, RJ .

PHYSICAL REVIEW B, 2005, 72 (08)

[13] Jastrow correlation factor for atoms, molecules, and solids [J].

Drummond, ND ;

Towler, MD ;

Needs, RJ .

PHYSICAL REVIEW B, 2004, 70 (23) :1-11

[14] VIBRONIC STRUCTURE OF THE LI3 GROUND-STATE [J].

DUGOURD, P ;

CHEVALEYRE, J ;

BROYER, M ;

WOLF, JP ;

WOSTE, L .

CHEMICAL PHYSICS LETTERS, 1990, 175 (06) :555-560

[15] THE USE OF SYSTEMATIC SEQUENCES OF WAVE-FUNCTIONS FOR ESTIMATING THE COMPLETE BASIS SET, FULL CONFIGURATION-INTERACTION LIMIT IN WATER [J].

FELLER, D .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (09) :7059-7071

[16]

Fourier R., 2003, CHEM PHYS LETT, V119, P9444

[17] Bonding analysis of hydrogenated lithium clusters using the electron localization function [J].

Fuentealba, P ;

Savin, A .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (51) :11531-11533

[18] Density functional theory study of some structural and energetic properties of small lithium clusters [J].

Gardet, G ;

Rogemond, F ;

Chermette, H .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (22) :9933-9947

[19] Density functional studies of LiN and LiN+ (N = 2-30) clusters: Structure, binding and charge distribution [J].

Goel, Neetu ;

Gautam, Seema ;

Dharamvir, Keya .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2012, 112 (02) :575-586

[20] TDDFT calculation for photoabsorption spectra of Lin (n=2-11, 20) clusters [J].

Hong, X. H. ;

Wang, F. .

PHYSICS LETTERS A, 2011, 375 (18) :1883-1888

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