Variable cell nudged elastic band method for studying solid-solid structural phase transitions

Abstract

The nudged elastic band (NEB) method, as a popular technique for studying reaction paths due to its efficiency, has not been extensively used in solid state physics because of the need to deal with the variation of the unit cell during solid–solid transformations. Here we present an extended technique— a variable-cell NEB (VC-NEB) technique combined with… (More)
DOI: 10.1016/j.cpc.2013.04.004

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