@article {544,
	title = {Quantum Monte Carlo studies of covalent and metallic clusters: Accuracy of density functional approximations},
	journal = {Physical Review B},
	volume = {79},
	number = {24},
	year = {2009},
	note = {<p>ISI Document Delivery No.: 466XVTimes Cited: 14Cited Reference Count: 39Cited References: Aiken JD, 1999, J MOL CATAL A-CHEM, V145, P1, DOI 10.1016/S1381-1169(99)00098-9 An W, 2005, J CHEM PHYS, V122, DOI 10.1063/1.1903946 An W, 2006, J CHEM PHYS, V124, DOI 10.1063/1.2187003 Baletto F, 2005, REV MOD PHYS, V77, P371, DOI 10.1103/RevModPhys.77.371 Belau L, 2007, J AM CHEM SOC, V129, P10229, DOI 10.1021/ja072526q BRABEC CJ, 1992, PHYS REV B, V46, P7326, DOI 10.1103/PhysRevB.46.7326 Castro A, 2002, J CHEM PHYS, V116, P1930, DOI 10.1063/1.1430737 Drummond ND, 2005, PHYS REV B, V72, DOI 10.1103/PhysRevB.72.085124 Drummond ND, 2004, PHYS REV B, V70, DOI 10.1103/PhysRevB.70.235119 Dugourd P, 1998, PHYS REV LETT, V80, P4197, DOI 10.1103/PhysRevLett.80.4197 Foulkes WMC, 2001, REV MOD PHYS, V73, P33, DOI 10.1103/RevModPhys.73.33 Greeff CW, 1998, J CHEM PHYS, V109, P1607, DOI 10.1063/1.476734 Grimme S, 2002, CHEMPHYSCHEM, V3, P207, DOI 10.1002/1439-7641(20020215)3:2\&lt;207::AID-CPHC207\&gt;3.0.CO;2-$\#$ GROSSMAN JC, 1995, PHYS REV LETT, V75, P3870, DOI 10.1103/PhysRevLett.75.3870 Grossman JC, 2002, J CHEM PHYS, V117, P1434, DOI 10.1063/1.1487829 Gruene P, 2008, SCIENCE, V321, P674, DOI 10.1126/science.1161166 Henry C. R., 1998, SURF SCI REP, V31, P231, DOI 10.1016/S0167-5729(98)00002-8 Kent PRC, 2000, PHYS REV B, V62, P15394, DOI 10.1103/PhysRevB.62.15394 Kresse G, 1996, COMP MATER SCI, V6, P15, DOI 10.1016/0927-0256(96)00008-0 KRESSE G, 1994, PHYS REV B, V49, P14251, DOI 10.1103/PhysRevB.49.14251 Li J, 2003, SCIENCE, V299, P864, DOI 10.1126/science.1079879 Li X, 2007, SCIENCE, V315, P356, DOI 10.1126/science.1133767 Mitas L, 2000, PHYS REV LETT, V84, P1479, DOI 10.1103/PhysRevLett.84.1479 NEEDS R, 2007, CASINO VERSION 2 1 U PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048 PERDEW JP, 1992, PHYS REV B, V46, P6671, DOI 10.1103/PhysRevB.46.6671 Perdew JP, 1996, PHYS REV LETT, V77, P3865, DOI 10.1103/PhysRevLett.77.3865 Pillai S, 2007, J APPL PHYS, V101, DOI 10.1063/1.2734885 Prinzbach H, 2000, NATURE, V407, P60, DOI 10.1038/35024037 RAPPE AM, 1990, PHYS REV B, V41, P1227, DOI 10.1103/PhysRevB.41.1227 Roduner E, 2006, CHEM SOC REV, V35, P583, DOI 10.1039/b502142c Rossi G, 2004, PHYS REV LETT, V93, DOI 10.1103/PhysRevLett.93.105503 Segall MD, 2002, J PHYS-CONDENS MAT, V14, P2717, DOI 10.1088/0953-8984/14/11/301 Sokolova S, 2000, CHEM PHYS LETT, V323, P229, DOI 10.1016/S0009-2614(00)00554-6 Sun C, 2008, ADV DRUG DELIVER REV, V60, P1252, DOI 10.1016/j.addr.2008.03.018 Trail JR, 2005, J CHEM PHYS, V122, DOI 10.1063/1.1829049 Trail JR, 2005, J CHEM PHYS, V122, DOI 10.1063/1.1888569 UMRIGAR CJ, 1988, PHYS REV LETT, V60, P1719, DOI 10.1103/PhysRevLett.60.1719 Wahlstrom E, 2003, PHYS REV LETT, V90, DOI 10.1103/PhysRevLett.90.026101Hsing, C. R. Wei, C. M. Drummond, N. D. Needs, R. J.National Science Council of Taiwan [96-2628-M001-006MY3, 96-2120-M-002-010]; Academia Sinica Research Program on Nanoscience and Nanotechnology; National Center for Theoretical Sciences (NCTS); National Center for High-Performance Computing (NCHC) in Taiwan; Jesus College, CambridgeThis work was supported in part by the National Science Council of Taiwan under Grants No. 96-2628-M001-006MY3 (C.R.H. and C.M.W.) and No. 96-2120-M-002-010 (C.M.W.). We also acknowledge the Academia Sinica Research Program on Nanoscience and Nanotechnology, the National Center for Theoretical Sciences (NCTS) and computing resources from the National Center for High-Performance Computing (NCHC) in Taiwan (C.R.H. and C.M.W.). N.D.D. acknowledges support from Jesus College, Cambridge.AMER PHYSICAL SOCCOLLEGE PK</p>
},
	month = {Jun},
	pages = {5},
	type = {Article},
	abstract = {<p>To assess the accuracy of exchange-correlation approximations within density functional theory (DFT), diffusion quantum Monte Carlo (DMC) and DFT methods are used to calculate the energies of isomers of three covalently bonded carbon and boron clusters (C(20), B(18), and B(20)), and three metallic aluminum and copper clusters (Al(13), Al(55), and Cu(13)). We find that local and semilocal DFT methods predict the same energy ordering as DMC for the metallic clusters but not for the covalent clusters, implying that the DFT functionals are inadequate in such systems. In addition, we find that DFT fails to describe energy reductions arising from Jahn-Teller distortions..</p>
},
	keywords = {aluminium, atomic clusters, boron, C-20, carbon, CARBON CLUSTERS, copper, density functional, FULLERENE, GAS-PHASE, GENERALIZED GRADIENT APPROXIMATION, Jahn-Teller effect, metal clusters, Monte Carlo methods, NANOCLUSTERS, SIMULATION, SPECTROSCOPY, STABILITY, theory, TRANSITION},
	isbn = {1098-0121},
	url = {<Go to ISI>://WOS:000267699700108},
	author = {Hsing, C. R. and Wei, C. M. and Drummond, N. D. and Needs, R. J.}
}
