@article{Sheppard2012,
abstract = {A generalized solid-state nudged elastic band (G-SSNEB) method is presented for determining reaction pathways of solid-solid transformations involving both atomic and unit-cell degrees of freedom. We combine atomic and cell degrees of freedom into a unified description of the crystal structure so that calculated reaction paths are insensitive to the choice of periodic cell. For the rock-salt to wurtzite transition in CdSe, we demonstrate that the method is robust for mechanisms dominated either by atomic motion or by unit-cell deformation; notably, the lowest-energy transition mechanism found by our G-SSNEB changes with cell size from a concerted transformation of the cell coordinates in small cells to a nucleation event in large cells. The method is efficient and can be applied to systems in which the force and stress tensor are calculated using density functional theory.},
author = {Sheppard, Daniel and Xiao, Penghao and Chemelewski, William and Johnson, Duane D and Henkelman, Graeme},
doi = {10.1063/1.3684549},
issn = {1089-7690},
journal = {The Journal of chemical physics},
month = feb,
number = {7},
pages = {074103},
pmid = {22360232},
title = {{A generalized solid-state nudged elastic band method.}},
volume = {136},
year = {2012}
}

