Multiscale Modeling of Defectsin Semiconductors:A Novel Molecular-Dynamics Scheme

  • Gábor Csányi
  • Gianpietro Moras
  • James R. Kermode
  • Michael C. Payne
  • Alison Mainwood
  • Alessandro De Vita
Part of the Topics in Applied Physics book series (TAP, volume 104)


Now that the modeling of simple semiconductor systems has become reliable, accurate and routine, attention is focusing on larger scale, more complex simulations. Many of these necessarily involve multiscale aspects and can only be tackled by addressing the different length scales simultaneously. We discuss some of the types of problems that require multiscale approaches. Finally we describe the LOTF (learn-on-the-fly) hybrid scheme with a series of examples to show its versatility and power.


71.10.-w 71.17.-m 71.23.-k 71.55.-i 63.20Mt 


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Authors and Affiliations

  • Gábor Csányi
    • 1
  • Gianpietro Moras
    • 2
  • James R. Kermode
    • 1
  • Michael C. Payne
    • 1
  • Alison Mainwood
    • 2
  • Alessandro De Vita
    • 2
    • 3
  1. 1.University of CambridgeCavendish LaboratoryUK
  2. 2.King’s College LondonDepartment of PhysicsLondonUK
  3. 3.DEMOCRITOS National Simulation Center and CENMAT-UTSTriesteItaly

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