[QE-developers] GPU

[Mihaly Purgel]

Dear Developers,

I am an SAP ESH consultant of rimpido GmbH, however, for 12 years I had 
been working in the academic field, and made computations mainly by 
Gaussian.

I was looking for GPL software and started testing the Quantum Espresso. 
I found that our/my previous results performed by Gaussian had good 
agreement with the test calculations by QE.

It made me enthusiastic to learn more about this software.

Recently I was interested in substances causing environmental problems 
such as glyphosate: 
https://pubs.rsc.org/en/content/articlelanding/2021/EM/D1EM00100K

We would like to carry out calculations by QE, and therefore we plan to 
buy a Linux server. (I have just tested the software under Windows.)

Would be useful to buy/use GPU for calculations by QE?

Best regards,

Mihály Purgel

https://m2.mtmt.hu//api/report/777626/actions/list?field=2&format=html 
<https://m2.mtmt.hu/api/report/777626/actions/list?field=2&format=html>


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