Reading List

Introduction to Atomistic Simulations

  • M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, Clarendon Press, Oxford, 1987.
  • D. C. Rapaport, The Art of Molecular Dynamics Simulations, Cambridge University Press, New York, 1995.
  • Daan Frenkel and Berend Smit, Understanding Molecular Simulation: From Algorithms to Applications, Second Edition, Academic Press, San Diego, 2002.
  • Chapter 2 in S. Yip, editor, Handbook of Materials Modeling, Part A. Methods, Springer Science and Business Media, New York, 2006.
  • Ellad B. Tadmor and Ronald E. Miller, Modeling Materials: Continuum, Atomistic and Multiscale Techniques, Cambridge University Press, Cambridge, 2011.

Introduction to Interatomic Models

  • A. E. Carlsson, "Beyond pair potentials in elemental transition metals and semiconductors. In H. Ehrenreich and D. Turnbull, editors. Solids State Physics, Volume 43, pages 1-91, Academic Press, 1990.
  • D. G. Pettifor, Bonding and Structure of Molecules and Solids, Oxford University Press, Oxford, 1995.
  • The February 1996 issue of MRS Bulletin edited by A. F. Voter is devoted to the subject of "Interatomic Potentials for Atomistic Simulations."
  • D. W. Brenner, "The art and science of an analytical potential", Physica Status Solidi B - Basic Research, 217, 23-40, 2000.
  • Mike Finnis, Interatomic Forces in Condensed Matter, Oxford University Press, Oxford, 2003.
  • Chapter 2 in S. Yip, editor, Handbook of Materials Modeling, Part A. Methods, Springer Science and Business Media, New York, 2006.
  • S. G. Kim, M. F. Horstemeyer, M. I. Baskes et al., "Semi-empirical potential methods for atomistic simulations of metals and their construction procedures", Journal of Engineering Materials and Technology Transactions of the ASME, 131, 041210, 2009.
  • Ellad B. Tadmor and Ronald E. Miller, Modeling Materials: Continuum, Atomistic and Multiscale Techniques, Cambridge University Press, Cambridge, 2011.
  • John A. Moriarty, Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys, Oxford University Press, Oxford, 2023.