EAGER: Quantum-inspired Electronic Structure

Virginia Polytechnic Institute And State University, Blacksburg VA

Investigators

Abstract

Nick Mayhall of Virginia Tech is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry to develop quantum-inspired electronic structure theory methods. Computational chemistry has become an invaluable resource for predicting and understanding the microscopic origins of chemical reactivity and structure. While both computer hardware and simulation algorithms have witnessed continued improvements over the years, many chemistry problems remain unanswered due to insurmountable computational costs, a situation which has fueled intense interest in leveraging quantum computation for solving chemistry problems. However, because of the fundamental differences between quantum and classical computers, chemistry simulation methods can’t simply be ported from classical over to quantum devices, making it necessary to design altogether new algorithms for deployment on quantum devices. In this project, Nick Mayhall and his research group will leverage ideas and components found in these new quantum algorithms to develop novel classical algorithms for chemistry simulation on currently available classical computers. The goal is to find ways to make use of these quantum algorithmic advances now, instead of waiting until reliable and accurate quantum computers become available. This work will provide publicly available, open-source software, while also addressing our nation’s need for quantum workforce development. Nick Mayhall and his research group will adapt techniques developed for ‘noisy intermediate-scale quantum’ (NISQ) circuit simulations to make them suitable for accelerating electronic structure calculations on classical computers. This project is divided into 3 main objectives: 1) the development of efficient algorithms and open-source software to compute Heisenberg picture expectation values to accelerate the computation of relevant observables like molecular energy, 2) the development electronic structure methods that exploit the unique aspects of the Heisenberg picture computations, and 3) the application of NISQ error mitigation techniques to improve the classical methods developed. The methods developed in this project will be implemented into open-source software, while providing QIS training to chemistry students and postdocs to continue our efforts to help strengthen the quantum workforce. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.