Adaptive basis sets for practical quantum computing

Electronic structure calculations on small systems such as H2, H2O, LiH, and BeH2 with chemical accuracy are still a challenge for the current generation of noisy intermediate-scale quantum (NISQ) devices. One reasons is that due to device limitations, only minimal basis sets commonly applied in calculations, which allows one keep number qubits employed at minimum. However, use leads very large errors computed molecular energies well potential energy surface shapes. way increase electronic through development better suited computing. In this work, we show adaptive sets, exponents contraction coefficients depend structure, provides an easy dramatically improve without need set size thus utilized circuits. As proof principle, optimize computing H2 molecule, HH distance, apply it IBM-Q The reaches double-zeta allowing perform quality devices utilize twice many simulations. This approach can be extended other larger straightforward manner.