Subject: Re: CCL:planewawe methods

From: Hans Martin Senn <[email-masked]>
Date: Tue, 27 Feb 2001 17:47:58 -0700

>Dear All
>Can anyone point me to reviews on Car-Parrinello and in general planewawe
>methods. I did a search on CA but wihtout too much success

These are some topical reviews on Car-Parrinello ab initio MD. The 
last one is the most comprehensive I am aware of, containing lots of 
references and touching other AIMD methods as well.

D. K. Remler, P. A. Madden, "Molecular dynamics without effective 
potentials via the Car-Parrinello approach", Mol. Phys. 1990, 70, 
921-966.

M. C. Payne, M. P. Teter, D. Allan, T. A. Arias, J. D. Joannopoulos, 
"Iterative minimizations techniques for ab initio total-energy 
calculations: molecular dynamics and conjugate gradients", Rev. Mod. 
Phys. 1992, 64, 1045-1097.

G. Kresse, J. Furthm=FCller, "Efficiency of ab-initio total energy 
calculations for metals and semiconductors using a plane-wave basis 
set", Comp. Materials Science 1996, 6, 15-50.

M. E. Tuckerman, J. P. Ungar, T. von Rosenvinge, M. L. Klein, "Ab 
Initio Molecular Dynamics Simulations", J. Phys. Chem. 1996, 100, 
12878-12887.

D. Marx, J. Hutter, "Ab initio molecular dynamics: Theory and 
implementation", in Modern Methods and Algorithms of Quantum 
Chemistry, J. Grotendorst (Ed.), NIC Series Vol. 1, Proceedings of 
the Winterschool, J=FClich (Germany), 21-25 February 2000, John von 
Neumann Institute of Computing, J=FClich, 2000, pp. 301-449.
(Available as PDF or PS at http://www.fz-juelich.de/wsqc/proceedings.html)

Cheers,

Hans
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