CUED Publications database

Hybrid Quantum/Classical Modeling of Material Systems: The “Learn on the Fly” Molecular Dynamics Scheme

Moras, G and Choudhury, R and Kermode, JR and CsÁnyi, G and Payne, MC and De Vita, A (2010) Hybrid Quantum/Classical Modeling of Material Systems: The “Learn on the Fly” Molecular Dynamics Scheme. In: Challenges and Advances in Computational Chemistry and Physics. UNSPECIFIED, pp. 1-23.

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Abstract

© Springer Science+Business Media B.V. 2010. The atomistic simulation of many processes in materials involves large-size model systems where different levels of complexity need to be described simultaneously. While accurate quantum mechanical simulations of large-size systems are usually not affordable, less computationally intensive classical models are not suitable for the description of many chemical processes. Hybrid (quantum/classical) modelling schemes are required in these circumstances. Here, we describe the “Learn on the fly” (LOTF) hybrid molecular dynamics scheme. Some technical aspects of this technique are illustrated through a series of examples of its applications to multiscale processes in silicon.

Item Type: Book Section
Subjects: UNSPECIFIED
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 25 Oct 2019 21:26
Last Modified: 18 Feb 2021 15:51
DOI: 10.1007/978-1-4020-9785-0_1