[QE-developers] Potential partnership for computational chemistry

[Mukunda Kaushik]

Hi,

I am Mukunda Kaushik and I'm writing from Lux Research<luxresearchinc.com>, a global technology strategy and advisory firm working with Innovation 1000 clients.

We are currently working on behalf of a Global Chemical MNC who is interested in identifying suitable computational chemistry solutions for their use.

We found Quantum Espresso during the course of our research and were hoping you could provide some clarifications on a few of our queries:


  1.  Which of the following capabilities does your solution have: Ab Initio/First Principle (post-HF), DFT, molecular dynamics, and/or semi-empirical?



  1.  Can you give us an estimate on the computation speed of your software?  Speed with reference to 1ns simulations/1000 atoms per day per CORE. Are you able to provide the approximate N number, where N: number of atoms, of your computational time? A range is acceptable as well.


  1.  What number or order of atoms can your solution perform computations for (100, 1000, 10000)?


  1.  Can your solution support both periodic or non-periodic Boundary Condition settings?


  1.  What are the target materials or molecules for your solution (e.g. polymers, proteins, etc)?


  1.  Can you please elaborate on your business model (i.e, open-source or proprietary software, potential licensing fee)


  1.  Is your solution compatible (integration) with other AI/machine learning/deep learning solutions?

We are particularly interested in software solutions that can work with a large number of atoms with fast computational speeds but do understand that there are trade-offs between greater number of atoms and speed.

Are there any insights or metrics that you can provide us in this regard which will help us best position your solution to our client?

Thank you and looking forward to your response.

Best regards,

Mukunda Kaushik | Research Associate (Consulting) | Lux Research Inc.
100 Franklin Street, 8th Floor | Boston, MA, 02110
Direct +1 (857) 702-3922
Mukunda.Kaushik at luxresearchinc.com<mailto:Mukunda.Kaushik at luxresearchinc.com> | www.luxresearchinc.com<http://www.luxresearchinc.com/>

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