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

Learn about our research and our methods. We provide charts, graphs, and descriptions, and resources to papers that support our theories and approaches.

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.

Quantum Information Science and Engineering Network

Tyler Smart was accepted into the QISE-NET program! The Quantum Leap Big Idea was formulated as a cross-NSF activity focused on advancing the development of quantum technologies. The “Triplets” approach is one of the activities funded under the Quantum Leap umbrella. This network is about development of a cohort of triplets, with each triplet comprising...
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Summer Internship at Lawrence Livermore National Laboratory

Tyler Smart received a summer internship at Lawrence Livermore National Laboratory! The Computational Chemistry & Materials Science (CCMS) Summer Institute at Lawrence Livermore National Laboratory (LLNL) offers graduate students the opportunity to work directly with leading LLNL researchers on the development and application of cutting edge methods in computational materials science and chemistry and other...
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Theoretical and Experimental Insight into the Effect of Nitrogen Doping on Hydrogen Evolution Activity of Ni3S2 in Alkaline Medium

Nickel sulfide (Ni3S2) is a promising hydrogen evolution reaction (HER) catalyst by virtue of its metallic electrical conductivity and excellent stability in alkaline medium. However, the reported catalytic activities for Ni3S2 are still relatively low. Herein, an effective strategy to boost the H adsorption capability and HER performance of Ni3S2 through nitrogen (N) doping is...
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First-principles engineering of charged defects for two-dimensional quantum technologies

  Charged defects in two-dimensional (2D) materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. The advancement of these technologies requires a rational design of ideal defect centers, demanding reliable computation methods for the quantitatively accurate prediction of defect properties. We present an accurate, parameter-free, and efficient procedure to evaluate...
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The Ping Group Team Bio’s

Learn About Our Team