CUED Publications database

Reactive Many-Body Expansion for a Protonated Water Cluster.

Pinski, P and Csányi, G (2014) Reactive Many-Body Expansion for a Protonated Water Cluster. J Chem Theory Comput, 10. pp. 68-75.

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Abstract

We generalize the standard many-body expansion technique that is used to approximate the total energy of a molecular system to enable the treatment of chemical reactions by quantum chemical techniques. By considering all possible assignments of atoms to monomer units of the many-body expansion and associating suitable weights with each, we construct a potential energy surface that is a smooth function of the nuclear positions. We derive expressions for this reactive many-body expansion energy and describe an algorithm for its evaluation, which scales polynomially with system size, and therefore will make the method feasible for future condensed phase simulations. We demonstrate the accuracy and smoothness of the resulting potential energy surface on a molecular dynamics trajectory of the protonated water hexamer, using the Hartree-Fock method for the many-body term and Møller-Plesset theory for the low order terms of the many-body expansion.

Item Type: Article
Subjects: UNSPECIFIED
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 18:59
Last Modified: 21 Sep 2017 01:34
DOI: