期刊
CHEMICAL PHYSICS LETTERS
卷 341, 期 1-2, 页码 185-194出版社
ELSEVIER
DOI: 10.1016/S0009-2614(01)00334-7
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Hybrid eigenvector-following (EF) using variational eigenvector refinement and tangent space minimisation are combined with plane-wave density-functional calculations to characterise rearrangements of C10H10 and a variety of defect migration processes in crystalline silicon. For silicon we compare local and 'non-local' density functionals and supercells containing 64(+/-1) and 216(+1) atoms. Changes in the supercell size and the density functional can produce significant changes in the mechanisms. (C) 2001 Elsevier Science B.V. All rights reserved.
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