DIrectly Determined Pair-Natural Orbitals and their implications on Quantum Algorithms for Chemistry

I will discuss recent results that apply directly determined pair-natural orbitals to quantum chemistry algorithms on quantum computers (arxiv:2008.02819). The approach allows the automated construction of system-adapted orbitals through a classical surrogate model, leading to compact Hamiltonians with significantly reduced qubit requirements. Furthermore, the physical properties of the surrogate model can be exploited in the construction of low-depth quantum circuits. I will give a high level overwiev over the involved physical principles and numerical techniques, combined with more detailed illustrations on explicit examples.