Subject: Summary: Periodic DFT

From: Martijn Zwijnenburg <[email-masked]>
Date: Mon, 03 Jun 2002 13:48:31 +0200

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: [email-masked]
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