Accelerating electronic structure simulations on quantum computers using complete active space approximations

Computational chemistry is a powerful tool in the development of new pharmaceuticals, materials, and batteries. With accurate and fast computational methods, one can predict the physical and chemical properties of a molecule without having to prepare it in a laboratory and perform experiments, which can yield dramatic time and cost savings. However, the chemistry of molecules is determined by the laws of quantum mechanics, which are challenging to simulate on even the largest supercomputers that exist today. One resolution of this problem is to use so-called quantum computers which can perform computations that encode these challenging quantum properties intrinsically at the hardware level. As building quantum computers is a challenging engineering problem, the current quantum computers that exist are very small, and can only perform computations for a short time before errors build up and scramble the results. For chemistry, this motivates the question of how to develop more compact representations of the target molecule one intends to simulate so that a smaller quantum computer can be used to study its chemistry. In this project, we will develop and benchmark various methods to generate compact representations of chemical systems, and determine which are best for quantum computing.

Faculty Supervisor:

Artur Izmaylov

Student:

Partner:

OTI Lumionics Inc.

Discipline:

Physics

Sector:

Advanced Manufacturing; Technology; Quantum Science

University:

University of Toronto

Program: