[CPMD-list] Large-scale DFT calculations?

[HW Sheng]

Hi, Ichiro, I think order-N method is desired. But cpmd does not has such
functionality (order-N algorithm) for now, i guess. Prof Hutter et al has
developed the GAPW method by making use of the locality principles,
unfortunately, it's not implemented in CPMD.

There are other order-N methods available such as SIESTA and CONQUEST.

Howard

----- Original Message -----
From: "Ichiro Nagano" <nagano at atrc.mhi.co.jp>
To: <cpmd-list at cpmd.org>
Sent: Monday, November 25, 2002 8:50 PM
Subject: [CPMD-list] Large-scale DFT calculations?


> Dear CPMD users,
>
> I would like to try more large-scale crystals (100-300 atoms in a unit
> cell).
> If it is possible cost effectively, could you give me an advice?
>
> Alternatively, should I use order-N method?
>
> Thanks for any help,
>
> Ichiro Nagano
>
> ********************************************************************
> Advanced Technology Research Center, Mitsubishi Heavy Industries, Ltd.
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> Ichiro Nagano
> E-mail: <nagano at atrc.mhi.co.jp>
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