CAREER: Spectroscopy of Metals from Ab Initio Quantum Chemistry

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Dr. Timothy Berkelbach of Columbia University is supported by an award from the Chemical Theory, Models and Computational Methods program in the Division of Chemistry and the Condensed Matter and Materials Theory program in the Division of Materials Research. Dr. Berkelbach develops and applies new computational tools to predict the electronic properties of metals and other materials used in batteries, solar cells and catalysts for the chemical industry. He and his coworkers adapt accurate tools developed for small molecules to use on large-scale problems such as solid-state and nanoscale materials. These tools are designed to be systematically improvable and to exhibit predictive power. All methods developed by the Berkelbach group are implemented in the free and open-source PySCF software package. The Berkelbach group's enthusiasm for working at the interface between chemistry, physics, and materials science is shared with nearby high-school students from underrepresented and low-income communities, through a series of hands-on colloquia called "Modern Material Technologies." Topics of the course include superconductivity, LEDs and energy-efficient displays, and electric cars. The Berkelbach group also develops online educational materials that mix exposition, mathematical equations, and computer code in order to educate the next generation of computational chemists, physicists, and materials scientists.Dr. Berkelbach is extending and applying tools from quantum chemistry, especially those based on coupled-cluster theory, in order to simulate, understand, and predict the electronic properties of metals, in the solid-state and nanoscale regimes. This research brings the systematic improvability of wavefunction-based quantum chemistry into condensed-phase materials science. The metal-based materials being targeted by Dr. Berkelbach have technological applications with societal benefits, including batteries, solar cells, and catalysts. By providing tools that can reproduce or predict high-precision spectroscopies in a parameter-free manner, Dr. Berkelbach and his group are providing microscopic interpretations and concomitant chemical intuition. Through this research program, Dr. Berkelbach trains and mentors PhD students and postdoctoral scientists to contribute to the interface of chemistry, physics, and materials science. He and his research group are engaged in local outreach efforts that use hands-on demonstrations in order to highlight how everyday technologies are enabled by fundamental science. These outreach efforts primarily target underrepresented and low-income communities. New computational methods are implemented in a freely available, open-source computer program, which is also used for the development of online educational resources.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.