What We Do

We develop and employ theoretical and computational methods including Density Functional Theory, Many-Body Perturbation Theory and quantum dynamics for open systems, to understand and predict realistic 

complex materials’ properties including optical, spin and electron transport and catalytic properties at the atomistic levels, for energy conversion and quantum information applications. 

Learn About Our Focus

Our Research

Current research topic: a) electronic excitation and spin dynamics including many body interactions; b) polaronic conduction in complex oxides; c) catalytic reactions at solid/liquid interfaces. 

Resource Our Publications


Resource our publications and documentation. Publications are presented in chronological order to view the evolution of our research and theoretical developments.

Educational Materials and Assets

Teaching Resources

Teaching materials and guidelines for students and interested parties. Various lessons plans and educational resources. Additional support for ongoing classes will be posted here.


Spin-phonon relaxation from a universal ab initio density-matrix approach

Congratulations to Junqing Xu and Prof. Ping for their publication, just accepted by Nature Communications! Link to the published article can be found here. Link to the preprint can be found here. This work has also been highlighted by UCSC News Press  , Santa Cruz Tech Beat,  twitter@StephanSroche Designing new quantum materials with long-lived electron spin...
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NSF Award on Ab Initio Ultrafast Dynamics of Spin, Valley and Charge in Quantum Materials

Our proposal titled “CD&E: Ab Initio Ultrafast Dynamics of Spin, Valley and Charge in Quantum Materials” has been funded by NSF/DMR-CMMT (Condensed Matter and Materials Theory) under grant number 1956015, in collaboration with Prof. Sundararaman at RPI.  Technical Summary: The goal of this research project is to predict quantitatively quantum dynamics of electrons with spin,...
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Combined Experimental and Theoretical Investigations of n-Type BiFeO3 for Use as a Photoanode in a Photoelectrochemical Cell

Congratulations to Tyler Smart and Prof. Ping for their publication, published in Chemistry of Materials! Link to the full article can be found here. Combined experimental and theoretical investigations were performed to evaluate the potential of n-type BiFeO3 as a photoanode. While previous experimental and theoretical studies on BiFeO3 mainly focused on its ferroelectric properties, several studies have...
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Graduate Research Scholar Program (GRSP) at LLNL

Congratulations to Tyler Smart and Prof. Ping for their acceptance into the internationally competitive Graduate Research Scholar Program (GRSP) at LLNL. In collaboration with Dr. Tuan Anh Pham and Dr. Tadashi Ogitsu of the Quantum Simulations Group at LLNL, this program enables the awardees to create an ongoing collaboration by providing full support to graduate...
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The Ping Group Team Bio’s

Learn About Our Team