Computational Chemistry and Nanomaterials Sciences Group

As a world-class research effort at Oak Ridge National Laboratory, the Computational Chemistry and Nanomaterials Group operates at the intersection of chemical and materials sciences, high-performance computing (HPC), quantum information science, and AI to pursue transformative innovations in everything from energy to national security. The group’s work spans three main areas: advanced computational methods for chemicals and materials discovery, quantum systems and computing, and smart energy technology development.

They achieve this pioneering work in computational chemical and materials sciences through the strategic development and application of scalable modeling and simulation software and advanced AI on leadership computing. Through this work, the group aims to facilitate paradigm shifts in smart energy, advanced manufacturing, and quantum technologies to benefit society and strengthen national security.

The group’s overall mission embodies several key themes:

  • Computational methods and AI/ML
  • Applications in chemical sciences, materials sciences, and quantum systems
  • Integration of HPC
  • Scalable, HPC-ready software, tools, and frameworks
  • Connection to broader societal impact
  • Balance of fundamental research and applied solutions

The group has made significant strides in applying AI to accelerate scientific discovery, including sophisticated ML models that can predict chemical reactions and material properties with unprecedented accuracy, as demonstrated in their work on metal-ligand interactions and crystal structures. Their innovations in deep learning approaches have also made it possible to analyze complex scientific data more efficiently, particularly in spectroscopic imaging and materials characterization.

An increasing focus for the group has been on the development of quantum computing applications and the study of quantum materials. The group’s groundbreaking work on quantum dots and superconducting systems shows promise for future quantum computers, and the group has made important advances in studying complex quantum phenomena using both theoretical and computational approaches.

On the energy front, the team is tackling critical environmental challenges. Their research includes developing more efficient carbon conversion technologies, revolutionizing recycling methods for plastics, and finding new ways to recover valuable materials such as rare earth elements and gallium, which are essential for modern electronics and smart energy technologies.

What sets this group apart is their emphasis on creating scalable, accessible tools for the broader scientific community. They’ve developed open-source software platforms and new computational methods that make advanced research techniques available to scientists worldwide. Moreover, their work in HPC and software engineering has made complex calculations more efficient and accessible.

Looking ahead, the group aims to enable pioneering breakthroughs in the computational chemical and materials sciences through the strategic development and application of scalable modeling and simulation software and advanced AI on leadership computing and future quantum computing architectures. Through this work, the group aims to facilitate paradigm shifts in smart energy, advanced manufacturing, and quantum technologies that will benefit society and strengthen national security.