CUED Publications database

Preconditioners for the geometry optimisation and saddle point search of molecular systems

Mones, L and Ortner, C and Csányi, G (2018) Preconditioners for the geometry optimisation and saddle point search of molecular systems. Scientific Reports, 8. 13991-.

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Abstract

© 2018, The Author(s). 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 preconditioner can be combined straightforwardly with the exponential preconditioner recently introduced for periodic systems. The efficiency is demonstrated on several systems using empirical, semiempirical and ab initio potential energy surfaces.

Item Type: Article
Uncontrolled Keywords: physics.chem-ph physics.chem-ph
Subjects: UNSPECIFIED
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 18 Apr 2018 20:06
Last Modified: 02 Mar 2021 06:54
DOI: 10.1038/s41598-018-32105-x