There are a number of nice texts on DFT and here are some that we have been using.


  • 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
    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
    This book has an associated webpage at ElectronicStructure.org.



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