Modjtaba Shokrian Zini

One of the key intended applications of quantum computers is to study properties of molecules and materials. To reduce computational runtime of quantum algorithms simulating molecules and materials, it is prudent to start from a high-quality initial wave function that is both cheap to obtain and prepare, and reasonably close to the desired solution.

There is a pressing need for more accurate computational simulations of the optoelectronic properties of defects in materials to aid in the development of quantum sensing platforms. In this work, we explore how quantum computers could be effectively utilized for this purpose. Specifically, we develop fault-tolerant quantum algorithms to simulate optically active defect states and their radiative emission rates.

Abstract There is a pressing need to develop new rechargeable battery technologies that can offer higher energy storage, faster charging, and lower costs. Despite the success of existing methods for the simulation of battery materials, they can sometimes fall short of delivering accurate and reliable results. Quantum computing has been discussed as an avenue to overcome these issues, but only limited work has been done to outline how it may impact battery simulations.