Journal
PHYSICAL REVIEW B
Volume 79, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.245401
Keywords
aluminium; atomic clusters; boron; carbon; copper; density functional theory; Jahn-Teller effect; metal clusters; Monte Carlo methods
Funding
- 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, Cambridge
- Engineering and Physical Sciences Research Council [EP/F032773/1] Funding Source: researchfish
- EPSRC [EP/F032773/1] Funding Source: UKRI
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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.
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