Electronic dynamics in YAMBO

Various technical topics such as parallelism and efficiency, netCDF problems, the Yambo code structure itself, are posted here.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan, Nicola Spallanzani

Post Reply
lz dong
Posts: 6
Joined: Mon Jun 12, 2023 7:26 am

Electronic dynamics in YAMBO

Post by lz dong » Mon Jan 22, 2024 10:32 am

Dear all,
A new feature in yambo is the numerical integration of a time-dependent (TD) equation of motion (EOM), able to describe the evolution of the electronic system under the action of an external laser pulse based on TD-DFT. I wonder, based on this calculation, can we derive the redistribution of charge density and atomic positions and the evolution associated with electron dynamics? See https://www.nature.com/articles/srep14581 ( DOi: 10.1038/srep14581)

Thank You !
lz Dong
PhD student
Beijing Institute of Technology,China

User avatar
Daniele Varsano
Posts: 3926
Joined: Tue Mar 17, 2009 2:23 pm

Re: Electronic dynamics in YAMBO

Post by Daniele Varsano » Mon Jan 22, 2024 10:52 am

Dear lz Dong,

the coupled electron and ion dymanics is in the development plan of Yambo, but it is not yet finalized and, at the moment, I cannot estimate when it will be realesed.

Many thanks for your interest,

Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

Post Reply