Quantum Embedding of Non-Local Quantum Many-Body Interactions in an Prototypal Anti-Tumor Vaccine Metalloprotein on Near-Term Quantum Computing Hardware

Abstract

The world obeys quantum physics and quantum computing presents an alternative way to map physical problems to systems that follow the same laws. Such computation fundamentally constitutes a better way to understand the most challenging quantum problems. One such problem is the accurate simulation of highly correlated quantum systems. Still, modern-day quantum hardware has limitations and only allows for the modeling of simple systems. Here, we present for the first time a quantum computer model simulation of a complex hemocyanin molecule, which is an important respiratory protein involved in various physiological processes and is also used as a key component in therapeutic vaccines for cancer. To characterize the mechanism by which hemocyanin transports oxygen, variational quantum eigensolver (VQE) and quantum embedding methods are used in the context of dynamic mean field theory to solve the Anderson impurity model (AIM). Finally, it is concluded that the magnetic structure of hemocyanin is largely influenced by the many-body correction and that the computational effort for solving correlated electron systems could be substantially reduced with the introduction of quantum computing algorithms. We encourage the use of the Hamiltonian systems presented in this paper as a benchmark for testing quantum computing algorithms’ efficiency for chemistry applications.