[gpaw-users] Request for TDDFT-ED approach in GPAW

[Qisheng Wu]

Dear Toma,

Thank you very much for your hard work. It helps a lot. I will try to use and give it a test.

Moreover, I suggest that strong external field (laser) be considered in your Ehrenfest dynamics simulations, which are highly demanding for uderstanding many photovoltaic and photoelectronic phenomena (some references: ACS Nano 2018, 12, 8415−8422; J. Phys. Chem. Lett. 2018, 9, 63−69; Phys. Rev. Lett. 2018, 120, 185701). This method has been considered in some other codes, for example, octopus (http://octopus-code.org/wiki/Tutorial:Time-dependent_propagation#Laser_fields).

Best wishes, Qisheng

________________________________
Qisheng Wu, Ph.D.
Research Scientist
Department of Chemistry and Chemical Biology
The University of New Mexico
Albuquerque, NM 87106, United States
Tel: +1-402-304-8505

From: Toma Susi<mailto:toma.susi at univie.ac.at>
Date: 2019-01-21 04:14
To: Bilvin Varughese<mailto:bilvinv at iiserb.ac.in>; hp5c7 at mst.edu<mailto:hp5c7 at mst.edu>; Qisheng Wu<mailto:qswu at unm.edu>
CC: Jens Jørgen Mortensen<mailto:jjmo at dtu.dk>; gpaw-users<mailto:gpaw-users at listserv.fysik.dtu.dk>
Subject: Re: Request for TDDFT-ED approach in GPAW
Dear Bilvin, Qisheng and Heng,

We have now documented Ehrenfest dynamics on the GPAW wiki. The code examples will work with GPAW version 1.5.0, but the documentation is still only available on the dev page: https://wiki.fysik.dtu.dk/gpaw/dev/documentation/ehrenfest/ehrenfest.html

We don't have a lot of experience with running ED except for the electronic stopping calculations, so we may not be able to help with your particular use case. However, in principle the MD runs in the same way as normal MD, except we use the EhrenfestVelocityVerlet class, and have to do some tricks to get the trajectories written correctly. But these are both documented in the examples.

Hope this is helpful and good luck!

Best,
Toma



On 10.01.2019, at 07:05, Bilvin Varughese <bilvinv at iiserb.ac.in<mailto:bilvinv at iiserb.ac.in>> wrote:

Dear Toma and Jens,

So glad to see that you guys are working towards this wonderful feature. Our group here also would very much love to see the feature working wonderfully in GPAW, and even though my experience in coding is limited I would also like to help you guys out in testing your scripts and in other possible ways. do tell me if I could help in any way.

cheers
Bilvin Varughese,
5th year BS-MS, Department of Physics
IISER Bhopal



On Wed, Jan 9, 2019 at 11:33 PM Qisheng Wu <qswu at unm.edu<mailto:qswu at unm.edu>> wrote:
Hello Toma and Jens,

Thank you very much for your work. Looking forward to hearing good news from you.

Best wishes,
Qisheng

________________________________
Qisheng Wu, Ph.D.
Research Scientist
Department of Chemistry and Chemical Biology
The University of New Mexico
Albuquerque, NM 87106, United States
Tel: +1-402-304-8505

From: Jens Jørgen Mortensen<mailto:jjmo at dtu.dk>
Date: 2019-01-09 01:15
To: Toma Susi<mailto:toma.susi at univie.ac.at>; Qisheng Wu<mailto:qswu at unm.edu>; bilvinv at iiserb.ac.in<mailto:bilvinv at iiserb.ac.in>; hp5c7 at mst.edu<mailto:hp5c7 at mst.edu>
Subject: Re: Request for TDDFT-ED approach in GPAW
On 1/9/19 9:04 AM, Toma Susi wrote:
Hi all,

Some of you contacted me about this before Christmas, sorry for the delay in getting back to you.

Ari has unfortunately left academia, and is not easy to reach. I do have his scripts and have been running Ehrenfest dynamics calculations.

However, I recently had some strange errors when I tried to use them with a recent version of GPAW, so something may have changed in the underlying code. But if Jens Jørgen can give me some assistance, I would be willing to test and document the feature – it's quite a nice feature for GPAW.

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