[QE-users] ph.x Raman calculations

[Terry Frankcombe]

While we are talking about interesting ways to include anharmonic
effects, it's worth taking a look at SSCHA: http://sscha.eu/

Not necessarily computationally inexpensive.


On Wed, 2021-03-31 at 07:20 +0900, Kazume NISHIDATE wrote:
> > 2021/03/31 1:00、Lorenzo Paulatto <paulatz at gmail.com>のメール:
> > 
> > Hello you can take into account anharmonicity with the d3q code which is included in QE, 
> 
> 
> This may be the most sophisticated way to account for the
> anharmonicity from first principle. I'm impress by the ingeniousness.
> Thank you for your notice.
> 
> btw-
> The methods described in my previous message are heavily relying upon
> a brute force manner. The only advantage of the method should be the
> automatic inclusion of higher order terms beyond the third-order, but
> of course its resolution, especially when it was obtained by MD, would
> be very low.
> 
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> 
> 
> best regards
> kazume NISHIDATE
> 敬具　西館数芽
> 
> nisidate at iwate-u.ac.jp
> kazume.nishidate at gmail.com
> 
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