Brenda M. Rubenstein

Dr. Brenda Rubenstein
Associate Professor of Chemistry

Research Area

Contact Info

GeoChem 247Email[email protected] ProfileRubenstein Lab Webpage

Research Statement

For decades, quantum chemists have been forced to make an oftentimes humbling choice in their day-to-day work: to use highly accurate, many-body methods that are too slow to apply to realistic quantum systems, or, to use faster one-body methods that are significantly less accurate. This fundamental compromise has glaringly limited the impact of quantum chemistry. Indeed, while most of modern experimental chemistry is focused upon synthesizing complex molecules and designing novel nano- and bulk materials, most modern quantum chemistry techniques are hard-pressed to even approach the scales necessary to answer many of the most pivotal experimental questions about these systems. The Rubenstein group is focused on developing electronic structure methods that are at once highly accurate and scale well with system size to help bridge this divide and enable theory-driven materials design. The Rubenstein group also actively conducts research in the areas of molecular/quantum computing and computational biophysics. 

Areas of Interest

  • Theoretical quantum chemistry and physics
  • Stochastic methods for electronic structure theory
  • Strongly correlated and relativistic materials
  • Quantum computing
  • Actinide structure and transport
  • Molecular computing
  • Computational biophysics


  • 2013 - Ph.D.: Columbia University
  • 2008 - M.Phil.: University of Cambridge
  • 2007 - Sc.B.: Brown University

Selected Publications

  • Ray, K., *Rubenstein, B.M., $Gu, W., and V. Lordi. VdW-Corrected Density Functional Theory Study of Electric Field Noise Heating in Ion Traps Caused by Electrode Surface Adsorbates. New J. Phys., 21 (5) (2019). arXiv:1810.10199.

  • $Hao, H., Shi, H., and *#B.M. Rubenstein. Auxiliary Field Quantum Monte Carlo for Multiorbital Hubbard Models: Controlling the Sign and Phase Problems to Capture Hund’s Physics. Phys. Rev. B, 99, 235142 (2019). arXiv:1902.01463.

  • Kennedy, E., Arcadia, C., Geiser, J., Weber, P., Rose, C., *#Rubenstein, B.M., and J.K. Rosenstein. Encoding Information in Synthetic Metabolomes. PLoS ONE, 14 (7), e0217364. bioRxiv: 10.1101/627745v1.

  • $Sprague, L., $Huang, C., $Song, J.-P., and *#B.M. Rubenstein. Maximizing Thermoelectric Figures of Merit by Uniaxially Straining Indium Selenide. J. Phys. Chem. C, 123 (41), 25437-25447 (2019).

  • Cong, R., $Nanguneri, R., *#Rubenstein, B.M., and V. Mitrovic. Evidence from First-Principles Calculations for Orbital Ordering in Ba2NaOsO6, a Mott Insulator with Strong Spin Orbit Coupling, from First Principles. Accepted to Phys. Rev. B.

  • Arcadia, C., Kennedy, E., Geiser, J., Dombroski, A., Oakley, K., Chen, S.L., $Sprague, L., Sello, J., Weber, P., Reda, S., Rose, C., Kim, E., *#Rubenstein, B. M., and Rosenstein, J. K. Molecular Data Storage in Combinatorial Mixtures of Multicomponent Reaction Products. Accepted to Nature Communications.

  • $Foulon, B. L., $Liu, Y., Rosenstein, J. K., and *#B.M. Rubenstein. A Language for Molecular Computation. Chem, 5, 306-319 (2019).