4. What Exactly is Calculated?

  1. Dr. Veronika Brázdová and
  2. Dr. David R. Bowler

Published Online: 19 MAR 2013

DOI: 10.1002/9783527671816.ch4

Atomistic Computer Simulations: A Practical Guide

Atomistic Computer Simulations: A Practical Guide

How to Cite

Brázdová, V. and Bowler, D. R. (2013) What Exactly is Calculated?, in Atomistic Computer Simulations: A Practical Guide, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527671816.ch4

Author Information

  1. University College London, Dept. of Physics & Astronomy, London, United Kingdom

Publication History

  1. Published Online: 19 MAR 2013
  2. Published Print: 20 MAR 2013

ISBN Information

Print ISBN: 9783527410699

Online ISBN: 9783527671816

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Keywords:

  • electronic energy minimization;
  • energy;
  • equilibration;
  • simulation cell;
  • single point calculation;
  • structural relaxation

Summary

This chapter contains sections titled:

  • What Can Be Calculated?

  • What Actually Happens?

  • Models and Simulation Cells

  • Energies

  • Terms

  • Liquid Iron: An Example

  • Further Reading

  • References