Optimal Basis Set Design for Computational Chemistry Basis Set Design,” PI Army Research Office

Optimal basis set design plays an important role in applying wavefunction-based algorithms for electronic structure problems. In the noisy intermediate-scale quantum (NISQ) era, variational quantum algorithms (VQA) have been proposed as a potential quantum-resource approach to solving electronic structure problems. However, the existing basis sets are not as well adapted to quantum devices as well as they are for classical computers. By utilizing the technique of machine learning, we hope to develop an automatic procedure for generating basis sets that can address specific issues such as the optimal basis set performance with respect to efficient qubit utilization in the NISQ era. Moreover, by constructing a basis set from data-driven methodologies, we can further explore the connections between single-particle modes and many-body fermionic system ensembles on a higher level.