9. Density Functional Theory in Detail

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

Published Online: 19 MAR 2013

DOI: 10.1002/9783527671816.ch9

Atomistic Computer Simulations: A Practical Guide

Atomistic Computer Simulations: A Practical Guide

How to Cite

Brázdová, V. and Bowler, D. R. (2013) Density Functional Theory in Detail, in Atomistic Computer Simulations: A Practical Guide, Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany. doi: 10.1002/9783527671816.ch9

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:

  • basis sets;
  • boundary conditions;
  • exchange-correlation;
  • charge mixing;
  • pseudopotential

Summary

This chapter contains sections titled:

  • Independent Electrons

  • Exchange-Correlation Functionals

  • Representing the Electrons: Basis Sets

  • Electron–Nuclear Interaction

  • Solving the Electronic Ground State

  • Boundary Conditions and Reciprocal Space

  • Difficult Problems

  • Pseudokeywords

  • References