Defects are ubiquitous in matter. Defects are often considered as imperfections to be avoided since they show unexpected and peculiar properties, which could degrade the entire material’s performance even at very small concentration. However, the unusual properties of defects can be used to design new functionalities that are not present in their host materials.
This project supports the study of defects in water and solid materials to understand how the defects impact electronic properties. Specifically, this project supports the application of large-scale quantum simulation methods to aqueous solutions (ions in water as defects) and solid-state defect quantum bits (qubits), pertaining to renewable energy applications and quantum computation. The study will employ ab initio molecular dynamics simulations to compute ensemble averages and thermodynamic properties of the defects from atomic trajectories. The study will also use many body perturbation theory to compute accurate spectroscopy signatures of the defects. To enable these calculations, we developed highly scalable codes (Qbox and WEST) that are capable of tackling systems of unprecedented size (several thousands of electrons).
The specific aims of the project are: (i) to provide knowledge and computational tools to interpret the large body of current experiments on solar-powered fuel production from aqueous solutions; and (ii) to establish design rules to predict robust defect qubits in solid-state environments, in which coherent qubit control, strong qubit-lattice coupling, and device scalability could be all achieved simultaneously.
Due to the similarities in methodologies involved by defects in soft and hard materials, advances achieved in one system can directly be applied to many other cases, and solving computational and physical challenges that arise will lead to breakthroughs that carry over to other fields of science and engineering.
The outcome of this proposal will be an improved understanding of the role of defects in hard and soft matter, which is critical for the design of new functional materials.
