The TEC⁴ team is working to accelerate the transition from the basic research associated with developing and implementing electronic structure methods to their widespread use in solving complex challenges in industrial chemical sciences. This approach requires collaboration across often siloed groups, bridging industry and fundamental science to cross the so-called “Valley of Death” that limits innovation.

To develop a new computational infrastructure that transitions electronic structure theory to a high-performance computing cloud platform, the team will pursue research across three interconnected research thrusts. These thrusts each seek to solve a major challenge currently facing the development of computational chemistry as a service and the discovery it can enable.

Thrust 1: Optimize High-Performance Computing Tools

Thrust 2: Machine Learning Models

Thrust 3: Computational Chemistry as a Service and Applications