Chemically Accurate Potential Curves for H2 Molecules Using Explicitly Correlated Qubit-ADAPT

With the recent advances in the development of devices capable of performing quantum computations, a growing interest in finding near-term applications has emerged in many areas of science. In the era of nonfault tolerant quantum devices, algorithms that only require comparably short circuits accompanied by high repetition rates are considered to be a promising approach for assisting classical machines with finding a solution on computationally hard problems. The ADAPT approach previously introduced in Nat. Commun. 10, 3007 (2019) extends the class of variational quantum eigensolver algorithms with dynamically growing ans & auml;tze in order to find approximations to the ground and excited state energies of molecules. In this work, the ADAPT algorithm has been combined with a first-quantized formulation for the hydrogen molecule in the Born-Oppenheimer approximation, employing the explicitly correlated basis functions introduced in J. Chem. Phys. 43, 2429 (1965). By the virtue of their explicit electronic correlation properties, it is shown in classically performed simulations that chemical accuracy (<1.6 mHa) can be reached for ground and excited state potential curves using reasonably short circuits.