Fast and Accurate Quantum Chemistry Discovery in Realistic Environments Enabled by High Performance Computing

The discovery and design of functional molecules and materials is a central topic of modern chemistry, to develop renewable energy technologies, optimize catalysis, and improve human health. Searching the vast chemical space for candidates with targeting properties consumes an enormous amount of time and effort. Computer-aided chemistry discovery is a promising route to accelerate this process. However, it was previously hampered by expensive quantum chemistry calculations. Thanks to recent developments in highperformance computing, quantum chemistry calculations have become faster than ever. Moreover, this acceleration enables high-throughput simulation and data curation, providing the starting point for applying state-of-the-art machine learning techniques.

My past research focused on developing GPU accelerated electronic structure methods to describe chemical processes in the solvent environment and at electronically excited states. In the future, I will continue tackling the grand challenges in computational chemistry, taking into account experimental conditions and complicated processes. To achieve these goals, I have outlined three research directions: