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Welcome to the Zhu Group
@ Yale University

Theoretical Chemistry and Computational Materials Science

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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.

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

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