# 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