[QE-users] ph.x Raman calculations

[Kazume NISHIDATE]

> 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.




best regards
kazume NISHIDATE
敬具　西館数芽

nisidate at iwate-u.ac.jp
kazume.nishidate at gmail.com