Quantum-centric supercomputing: an application overview

Abstract

A fast pace is being set for progress on the roadmap towards quantum-centric supercomputers (QCSCs). To this end, we are seeing a lot of work being done on the integration of quantum and classical computing resources working together in parallelized workloads to run computations beyond what was possible before. With this on-going development and integration of modular hardware architectures we must also look towards the continued development and integration of software packages to leverage these advancements. It will become especially important that existing programs which have already established themselves in their respective application areas are presented with a useful plan of integration of quantum-enhanced algorithms. In this talk, we will review applications of interest that will be able to leverage heterogeneous quantum classical routines. We will examine the status quo for various application areas by analyzing the computational demands set out for the heterogeneous compute resources. This will shed light on the requirements on both — hardware and software — to enable quantum utility scale experiments in their respective fields. Finally, we will present a specific example of an HPC-quantum integration effort in the realm of electronic structure theory. To this end, we present an embedding framework developed for the integration of CP2K and Qiskit. Through it, we provide a continuously scalable path for heterogeneous computations to tackle electronic structure problems in molecular and material science research alike.