Hello all,
I wanted to give a very late thank you for the responses to my question (from
last year!). I never received them in my own email for some reason but only
came across the responses yesterday in a google search.
Thank you all for your detailed suggestions. They are very much appreciate
Yes, when anharmonicity get stronger, the perturbative approach of d3q
eventually breaks down. It is always possible to use stochastic (sscha) or
molecular dynamics methods. Each method has trade-offs, in terms of:
computational cost, ability to cope with strong anharmonicity, treatment of
quan
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 のメール:
> >
> > Hello you can
> 2021/03/31 1:00、Lorenzo Paulatto 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.
b
Hello you can take into account anharmonicity with the d3q code which is
included in QE, but also has its own homepage at https://anharmonic.github.io/
where you may find more documentation and examples. In particular, I recently
added an example on how to compute the vibrational spectral weight
Hi, Jessica
> 2021/03/30 1:53、Jessica Johnson のメール:
>
> I have a very general question about Raman calculations (I will include that
> I am using QE version 6.4.1 per the posting guidelines in case that helps my
> answer my question).
The derivatives of the potential give the T^2 and T^3 dep
On Mon, Mar 29, 2021 at 6:54 PM Jessica Johnson
wrote:
I understood that anharmonicity is taken into account with the inclusion of
> second and third order energy derivatives.
>
anharmonicity "may" be taken into account with the inclusion of second and
third order energy derivatives, but in ord
Hello QE world,
I have a very general question about Raman calculations (I will include that I
am using QE version 6.4.1 per the posting guidelines in case that helps my
answer my question).
Background: I am calculating Raman shifts in strained 2D MoS2 polymorphs.
It was mentioned to me to by
