I suppose you want to have an entire cluster, not just one machine, right? Otherwise you'll wait for results forever. You can check out the configuration of the theoreticians here in Freiburg (not a big group, but it works):
https://portal.uni-freiburg.de/molchem/research/compchem/
Of course you have to know whether you intend to use GPU- or CPU-based systems (check out https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software) and adapt your system to that.
Dear Jürgen Weippert,
Thank you so much for your information.
We are planning to use Quantum Espresso software for our DFT calculations.
I found QE to be compatible for GPU based system.
We have a maximum budget of nearly 25,000 USD
So can you please suggest possible configuration in this budget .
@Jürgen Weippert
Probably you can get one or two servers because the cost of One Pascal P100 GPU is about $5,000.00 USD x 2 = $10,000.00 USD
The server cost depends on the configuration.
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