Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon

Kumeda, Yuko, Munro, Lindsey and Wales, David J. (2001) Transition states and rearrangement mechanisms from hybrid eigenvector-following and density functional theory. Application to C10H10 and defect migration in crystalline silicon. Chemical Physics Letters, 341 (1-2). pp. 185-194. ISSN 0009-2614

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Abstract

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.