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

  • Gianpietro Moras
  • Rathin Choudhury
  • James R. Kermode
  • Gabor CsÁnyi
  • Michael C. Payne
  • Alessandro De Vita
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 9)


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


Quantum/classical atomistics Hybrid modeling Multiscale computations 



G.M. acknowledges the HPC-Europa programme for funding and computational resources and is grateful to Lucio Colombi Ciacchi for many insightful discussions and useful suggestions. J.R.K., G.C. and M.C.P. acknowledge support from the EPSRC portfolio grant EP/C523938/1. A.D.V. and R.C. acknowledge support from EPSRC grant EP/5C23938/1. G.C. acknowledges support from EPSRC grant EP/C52392X/1.


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Copyright information

© Springer Science+Business Media B.V. 2010

Authors and Affiliations

  • Gianpietro Moras
    • 1
    • 2
  • Rathin Choudhury
    • 3
  • James R. Kermode
    • 3
  • Gabor CsÁnyi
    • 4
  • Michael C. Payne
    • 5
  • Alessandro De Vita
    • 3
  1. 1.Institut für Zuverlässigkeit von Bauteilen und SystemenUniversity of KarlsruheKarlsruheGermany
  2. 2.Fraunhofer Institut für WerkstoffmechanikFreiburgGermany
  3. 3.Department of Physics, King)s College LondonLondonUK
  4. 4.Engineering LaboratoryUniversity of CambridgeCambridgeUK
  5. 5.Theory of Condensed Matter Group, Cavendish LaboratoryUniversity of Cambridge, CambridgeCambridgeUK

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