Journal
PHYSICAL REVIEW B
Volume 73, Issue 19, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.73.193309
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A simple method to estimate the atomic degree Hessian matrix of a nanosystem is presented. The estimated Hessian matrix, based on the motif decomposition of the nanosystem, can be used to accelerate ab initio atomic relaxations with speedups of 2-4 depending on the size of the system. In addition, the programing implementation for using this method in a standard ab initio package is trivial.
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