What We Do

We develop and employ theoretical and computational methods including Density Functional Theory, Many Body Perturbation Theory (GW/BSE) and ab initio Molecular Dynamics, to understand and predict realistic 

complex materials’ properties including optical, electronic 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.


Optical Absorption Induced by Small Polaron Formation in Transition Metal Oxides – The Case of Co3O4

Congratulations to Tyler Smart and Prof. Ping for their publication, in collaboration with Dr. Tuan Anh Pham and Dr. Tadashi Ogitsu of the Quantum Simulations Group at LLNL, just accepted by Physical Review Materials Rapid Communications! Link to the full article can be found here. Small polarons (SPs) are known to exist in most important...
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Carrier recombination mechanism at defects in wide band gap two-dimensional materials from first principles

Congratulations to Feng Wu, Tyler Smart, Junqing Xu, and Prof. Ping for their publication in Physical Review B Rapid Communications! Link to the full article can be found here. The identification and design of defects in two-dimensional (2D) materials as promising single photon emitters (SPEs) requires a deep understanding of the underlying carrier recombination mechanisms....
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Combined Theoretical and Experimental Investigations of Atomic Doping To Enhance Photon Absorption and Carrier Transport of LaFeO3 Photocathodes

Congratulations to Valentin, Tyler and Prof. Ping, for their recent publication in Chemistry of Materials! Perovskite-type lanthanum iron oxide, LaFeO3, is a p-type semiconductor that can achieve overall water splitting using visible light while maintaining photostability. These features make LaFeO3 a promising photocathode candidate for various photoelectrochemical cells. Currently, the photoelectrochemical performance of a LaFeO3...
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Dimensionality and Anisotropicity Dependence of Radiative Recombination in Nanostructured Phosphorene

Congratulations to Dr. Wu and Prof. Ping on their publication “Dimensionality and Anisotropicity Dependence of Radiative Recombination in Nanostructured  Phosphorene” in Journal of Materials Chemistry C as part of  Emerging investigators themed issue!   In this study we study the interplay of dimensionality and anisotropicity on optoelectronic properties and exciton dynamics in low dimensional semiconductors from first-principles,...
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The Ping Group Team Bio’s

Learn About Our Team