Samuel Greene

Research Interests

We use physics-based computer simulations to understand how atomic-scale features of energy materials determine their technologically relevant properties. Areas of interest include ion and electron transport in solid-state electrolyte and electrode materials for next-generation batteries, with a particular focus on beyond-lithium battery chemistries, and molecular adsorption in nanoporous materials such as metal-organic frameworks for heat storage and carbon capture. 

We use a combination of atomistic simulation methods in tandem, including density functional theory, molecular dynamics, Monte Carlo, and machine learning interatomic potentials, and are actively developing new methods and software with potentially improved accuracy and performance. We welcome synergistic collaborations with experimental groups to pursue collaborative materials discovery and characterization efforts.

Societal Impact

Despite dramatic reductions in the cost of renewable energy over the past few decades, our society still depends strongly on fossil fuels due to a lack of widespread energy storage infrastructure. Our research helps guide the development of economical and scalable energy storage and conversion technologies that can help reduce our greenhouse gas emissions.

Background

Dr. Greene received BS and MS degrees in Chemistry from the University of Chicago. He then spent two years at the University of Oxford, where he received a MSc by Research in Physical and Theoretical Chemistry. He then earned his PhD in Chemical Physics from Columbia University, where his research focused on developing new algorithms and software for quantum chemistry, in close collaboration with applied mathematicians. He then moved to the Oden Institute for Computational Engineering and Sciences at The University of Texas at Austin to pursue more applied research in atomic-scale simulations of materials for energy storage.

Select Publications

• Sada, K., Greene, S. M., Kmiec, S., Siegel, D. J., and Manthiram, A. "Unveiling the Influence of Water Molecules on the Structural Dynamics of Prussian Blue Analogues." Small, 20, 2406853, 2024. DOI: 10.1002/smll.202406853
• Greene, S. M. and Siegel, D. J. "Assessing Correlations Between Phonon Features and Cation Migration Barriers in Multivalent Solid Electrolytes." Chem. Mater., 36, 7476-7486, 2024. DOI: 10.1021/acs.chemmater.4c01468
• Greene, S. M. et al. "Accessible interview practices for disabled scientists and engineers." iScience, 27, 110220, 2024. DOI: 10.1016/j.isci.2024.110220
• Greene, S. M., Webber, R. J., Smith, J. E. T., Weare, J., and Berkelbach, T. C. "Full Configuration Interaction Excited-State Energies in Large Active Spaces from Randomized Subspace Iteration." J. Chem. Theory Comput. 18, 7218-7232, 2022. DOI: 10.1021/acs.jctc.2c00435
• Greene, S. M., Webber, R. J., Berkelbach, T. C., and Weare, J. "Approximating Matrix Eigenvalues by Subspace Iteration with Repeated Random Sparsification." SIAM J. Sci. Comput. 44, A3067-A3097, 2022. DOI: 10.1137/21M1422513

Select Awards

• 2022 - Schmidt Science Fellowship
• 2021 - US Department of Energy Office of Science Graduate Student Research Fellowship
• 2019 - Molecular Sciences Software Institute Fellowship
• 2014 - Rhodes Scholarship

Select Professional Activities

• 2024 - 2025: Member, Rhodes and Marshall Scholarship Committee, The University of Texas at Austin
• 2022: Member, Rhodes Scholarship Selection Committee, US District 6