Over the past decade, quantum annealers have grown in complexity to the point that the computation of molecular energies has become a feasible application. Whilst typical approaches use quantum annealers to extract the ground state solution of an optimization problem, we suggest a new application as generator of structural models for disordered materials, where disorder appears from the competition between the different degrees of freedom. The quantum annealer is used to explore the energy surfaces and to identify stable and metastable phases of prototypical disordered materials. Furthermore, we show that the electronic structure problem with account for environmental effects with the polarizable continuum model can be mapped and solved on quantum annealers.

Applications of quantum annealing in chemistry and materials science

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.