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 <paul...@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 > > nisid...@iwate-u.ac.jp > kazume.nishid...@gmail.com > > > > > > > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
