Preconditioners for the geometry optimisation and saddle point search of molecular systems.
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ABSTRACT:
SUBMITTER: Mones L
PROVIDER: S-EPMC6143621 | biostudies-literature | 2018 Sep
REPOSITORIES: biostudies-literature
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Preconditioners for the geometry optimisation and saddle point search of molecular systems.
Mones Letif L Ortner Christoph C Csányi Gábor G
Scientific reports 20180918 1
A class of preconditioners is introduced to enhance geometry optimisation and transition state search of molecular systems. We start from the Hessian of molecular mechanical terms, decompose it and retain only its positive definite part to construct a sparse preconditioner matrix. The construction requires only the computation of the gradient of the corresponding molecular mechanical terms that are already available in popular force field software packages. For molecular crystals, the preconditi ...[more]
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