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Welcome to the Zhu Group
@ Yale University

Theoretical Chemistry and Computational Materials Science


We develop and apply electronic structure methods for studying condensed phase quantum phenomena.


We develop computational frameworks and numerical algorithms to extend the capability of many-body quantum chemistry methods for capturing condensed matter quantum properties.

We simulate and design novel quantum materials for quantum information science, unconventional superconductor, and photovoltaic applications.

We investigate molecular-level mechanisms and explore design space of heterogeneous catalysis, through electronic structure and data-driven machine learning approaches.

Contact Us

Sterling Chemistry Laboratory, 225 Prospect St, New Haven, CT 06511

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