Molecular Quantum Simulations

The scientific goals of MOQS are to perform experimental and theoretical quantum simulations of comparatively complex molecular structures as well as electron and energy transfer in molecular complexes. To deliver this, we first make the key transition from traditional theoretical quantum chemistry software (such as q. Monte-Carlo, Hartree-Fock, etc.) to intrinsically quantum software that can be incorporated into our superconducting circuit and Rydberg architectures.

We will tackle two sets of problems: (1) molecular structure computations of small molecular compounds and (2) excitation transfer dynamics in molecular complexes. Within this project  we will design and implement optimal algorithms that exploit quantum resources to solve chemistry problems.

Filipp, Stefan
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