loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

acknowledgement and cpu hours

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-07-25 21:05:24 +02:00
parent db36e70094
commit d5bb4a2a4e
2 changed files with 383 additions and 385 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

759
Ec.nb
View File

File diff suppressed because it is too large Load Diff

9
Manuscript/Ec.tex
View File

@ -195,6 +195,11 @@ Note both localized and optimized orbitals do break the spatial symmetry.
Unlike excited-state calculations where it is important to enforce that the wave functions are eigenfunctions of the $\Hat{S}^2$ spin operator, \cite{Chilkuri_2021} the present wave functions do not fulfill this property as we aim for the lowest possible energy of a closed-shell singlet state. Unlike excited-state calculations where it is important to enforce that the wave functions are eigenfunctions of the $\Hat{S}^2$ spin operator, \cite{Chilkuri_2021} the present wave functions do not fulfill this property as we aim for the lowest possible energy of a closed-shell singlet state.
We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for each system. We have found that $\expval*{\Hat{S}^2}$ is, nonetheless, very close to zero for each system.
The present calculations have been performed on the AMD partition of GENCI's Irene supercomputer.
Each Irene's AMD node is a dual-socket AMD Rome (EPYC) CPU at 2.60 GHz with 256GiB of RAM, with a total of 64 physical cores per socket.
These nodes are connected via Infiniband HDR100.
In total, the present calculations have required around 3,000,000 core hours.
All the data (geometries, energies, etc) and supplementary material associated with the present manuscript are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}. All the data (geometries, energies, etc) and supplementary material associated with the present manuscript are openly available in Zenodo at \href{http://doi.org/XX.XXXX/zenodo.XXXXXXX}{http://doi.org/XX.XXXX/zenodo.XXXXXXX}.
%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%
@ -699,8 +704,8 @@ As a final remark, we would like to mention that even if the two families of CC
%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%
\begin{acknowledgements} \begin{acknowledgements}
This work was performed using HPC resources from GENCI-TGCC (2020-gen1738) and from CALMIP (Toulouse) under allocation 2021-18005. This work was performed using HPC resources from GENCI-TGCC (2021-gen1738) and from CALMIP (Toulouse) under allocation 2021-18005, and was also partially supported by the European Centre of Excellence in Exascale Computing TREX--Targeting Real Chemical Accuracy at the Exascale.
This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481). This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (Grant agreement No.~863481 and 952165).
\end{acknowledgements} \end{acknowledgements}
%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%