Quantum Package

Quantum Package is an electronic structure software focused on wave function methods (configuration interaction) combined with density functional theory.

Anthony Scemama (CNRS)
As part of TREX: Abdallah Ammar (CNRS), Evgeny Posenitskiy (CNRS), Vijay Gopal Chilkuri (CNRS)

Quantum Package is an electronic structure software focused on wave function methods (configuration interaction) combined with density functional theory. It allows estimating full configuration interaction energies with the CIPSI algorithm and provides a friendly environment for the development of new methods. The code is available under the GNU AGPL license and has shown good scalability with up to 20 000 CPU cores. 

Audience

Theoretical chemistry community, quantum simulation of materials community.

Video

Learn more about the TREX Code: Quantum Package from Anthony Scemama, CNRS

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  • Written with the IRPF90 Fortran code generator
  • Single-node parallelism with OpenMP
  • Multi-node parallelism with MPI + ZeroMQ
  • Ready for cloud environments

Current Stage and Future Steps

We have implemented a new algorithm to reduce the memory usage of the program, enabling the simulation of larger systems. We are preparing the next version of the code where we will integrate the use of the TREXIO library for reading/writing the wave function parameters and removing an I/O bottleneck.