13. Tests

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

Published Online: 19 MAR 2013

DOI: 10.1002/9783527671816.ch13

Atomistic Computer Simulations: A Practical Guide

Atomistic Computer Simulations: A Practical Guide

How to Cite

Brázdová, V. and Bowler, D. R. (2013) Tests, in Atomistic Computer Simulations: A Practical Guide, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527671816.ch13

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:

  • cluster model;
  • simulation cell;
  • slab model;
  • test system;
  • vibrational analysis

Summary

This chapter contains sections titled:

  • What is the Correct Number?

  • Test Systems

  • Cluster Models and Isolated Systems

  • Simulation Cells and Supercells of Periodic Systems

  • Slab Models of Surfaces

  • Molecular Dynamics Simulations

  • Vibrational Analysis by Finite Differences

  • Electronic-Structure Simulations

  • Basis Sets

  • Pseudopotentials and Projector-Augmented Waves

  • K-Points in Periodic Systems

  • Integration and FFT Grids

  • Checklists

  • References