Advertisement

Basic numerical approaches for surface structure simulation

  • A. ShkrebtiiEmail author
  • M. Rohlfing
Chapter
Part of the Condensed Matter book series (volume 45B)

Abstract

In this chapter methods to calculate the microscopic forces that act on the nuclei are discussed.

References

  1. [85Car]
    Car, R., Parrinello, M.: Phys. Rev. Lett. 55, 2471 (1985)ADSCrossRefGoogle Scholar
  2. [93Bar]
    Barnett, R.N., Landman, U.: Phys. Rev. B. 48, 2081 (1993)ADSCrossRefGoogle Scholar
  3. [02Car]
    Car, R.: Quant. Struct.-Act. Relat. 21, 97 (2002)CrossRefGoogle Scholar
  4. [02Tuc]
    Tuckerman, M.E.: J. Phys. Condens. Matter. 14, R1297 (2002)ADSCrossRefGoogle Scholar
  5. [08Haf]
    Hafner, J.: J. Comput. Chem. 29, 2044 (2008)CrossRefGoogle Scholar
  6. [09Gia]
    Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., Dabo, I., Corso, A.D., Gironcoli, S.D., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., et al.: J. Phys. Condens. Matter. 21, 395502 (2009)CrossRefGoogle Scholar
  7. [09Gon]
    Gonze, X., Amadon, B., Anglade, P., Beuken, J., Bottin, F., Boulanger, P., Bruneval, F., Caliste, D., Caracas, R., Côté, M., Deutsch, T., Genovese, L., Ghosez, P., Giantomassi, M., Goedecker, S., Hamann, D.R., Hermet, P., Jollet, F., Jomard, G., Leroux, S., et al.: Comput. Phys. Commun. 180, 2582 (2009)ADSCrossRefGoogle Scholar

Copyright information

© Springer-Verlag GmbH Germany 2018

Authors and Affiliations

  1. 1.Faculty of ScienceUniversity of Ontario Institute of Technology (UOIT)OshawaCanada
  2. 2.Institut für FestkörpertheorieUniversität MünsterMünsterGermany

Personalised recommendations