Density Functional Theory (DFT)

This page is intended to provide information useful for people using and/or developing density-functional theory based tools for electronic structure calculations. The main focus will be on usage and development of DFT methods within Sandia. If you do not find what you wanted and think we should know about it please send your comments to Peter Schultz.

Literature

There are a number of nice texts on DFT and here are some that we have been using. If you have a text that you like and would like to point to, please write a short review and send it to Peter Schultz.

Books:

• Density functional theory
  R.M. Dreizler and E.K.U. Gross
  (Springer-Verlag, Berlin, 1990)
  ISBN 3-540-51993-9, ISBN 0-387-51993-9
  Comments:
  See also this page.
  This book seems to be out of print (again).
• Density-Functional Theory of Atoms and Molecules
  R.G. Parr and W. Yang
  (Oxford University Press, New York, 1994)
  ISBN 0-19-509276-7 (Paperback)
  Oxford University Press (Europe)
  Oxford University Press (US)
  
• A Chemist’s Guide to Density Functional Theory
  W. Koch and M.C. Holthausen
  (Wiley-VCH, Weinheim, 2001)
  ISBN 3-527-30372-3 (Paperback)
  Wiley-VCH (Europe)
  
• Electronic Structure
  R.M. Martin
  (Cambridge University Press, Cambridge, 2004)
  ISBN 0-521-78285-6 (Hardback)
  Cambridge University Press
  Comments:
  This book has an associated webpage at ElectronicStructure.org.

Articles:

• Inhomogeneous Electron Gas
  P. Hohenberg and W. Kohn
  Phys. Rev. 136, B864 (1964) (Subscription needed).
• Self-Consistent Equations Including Exchange and Correlation Effects
  W. Kohn and L.J. Sham
  Phys. Rev. 140, A1133 (1965) (Subscription needed).
• Walter Kohn’s Nobel lecture:
  Electronic structure of matter–wave functions and density functionals
  Rev. Mod. Phys. 71, 1253 (1999) (Subscription needed).

Miscellaneous:

• The 1998 Nobel Prize in Chemistry
• Book for Walter Kohn’s 80th birthday

Codes

Quest

SeqQuest is a general-purpose electronic structure code to compute energies and forces for periodic surfaces (slabs) or solids, or finite molecules.

A list including other DFT-based codes (not developed at Sandia) and their associated web links can be found here.