Summary: Periodic DFT



Hi,
 Last week I asked a question about a good book on periodic DFT and here I
 summarize the answers. Thanks to everybody who replied, I got so many replies
 that I can't thank everybody individually.
 Most named sources of information were the article by Payne et al in Reviews of
 Modern Physics (M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D.
 Joannopoulos, Reviews in Modern Physics, 64, 4, 1992) and the book by David J.
 Singh (D.J. Singh, "Planewaves, Pseudopotentials and the LAPW method,
 Kluwer
 Academic Publishers).
  Furthermore people recommend the bookchapter on Carr-Parinelo methods by
 Dominik Marx (to be found at http://www.fz-juelich.de/nic-series/Volume1/marx.pdf)
 and the following papers:  "Soft self-consistent pseudopotentials in a
 generalized
 eigenvalue formalism" Phys Rev B 41 7892-7895 (1990) & "Unified
 Approach for
 Molecular Dynamics and Density-Functional Theory" Phys. Rev Lett 55 2471
 (1985) & The density functional formalism, its applications and
 prospects" Rev
 Mod Phys 61,689 (1989) & "Linear-scaling density-functional-theory
 technique: The
 density-matrixapproach" Phys Rev B 53 7147 (1996).
 Cheers,
 Martijn
 Original question:
 Hi,
 After having some background in molecular DFT calculations I'm
 now starting to do some periodic (plane wave) DFT calculations.
 However, I haven't been able to find a book which treats periodic
 DFT calcualtions in any detail (plane wave basis sets/ pseudo
 potentials/ augmented spherical wave basis sets/ ultrasoft
 potentials/ mixing etc.). So I would like to ask if somebody could
 advise me a book on this subject.
 Regards,
 Martijn
 -------------------------------------------------------------------------
 Martijn Zwijnenburg
 Lab. of Applied Organic Chemistry and Catalysis
 Delft University of Technology
 Julianalaan 136
 2628 BL Delft
 The Netherlands
 Tel: 0031-(0)152782691
 Fax: 0031-(0)152784700
 e-mail: M.A.Zwijnenburg at.at tnw.tudelft.nl
 web page: http://come.to/tock