Brenda M. Rubenstein

Assistant 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

  • B. M. Rubenstein. Introduction to the Variational Monte Carlo Method in Quantum Chemistry and Physics. In Variational Methods in Molecular Modeling, ed. Jianzhong Wu. Springer, (2017). 
  • Chang, C. C.; Rubenstein, B. M.; Morales, M. A., Auxiliary-field-based trial wave functions in quantum Monte Carlo calculations. Phys Rev B 2016, 94 (23).
  • Rubenstein, B.M., Zhang, S., and D.R. Reichman. Auxiliary-Field Quantum Monte Carlo for Bose-Fermi Mixtures. Physical Review A. 2012; 86: 053606.
  • Rubenstein, B.M., Coluzza, I., and M.A. Miller. Controlling the Folding and Binding of Proteins Using Polymer Brushes. Physical Review Letters. 2012; 108: 208104.
  • Rubenstein, B.M., Gubernatis, J.E., and J.D. Doll. Comparative Monte Carlo Efficiency by Monte Carlo Analysis Physical Review E. 2010; 82: 036701.
  • Rubenstein, B.M. and L.J. Kaufman. The Role of Extracellular Matrix in Glioma Invasion: A Cellular Potts Model Approach. Biophysical Journal. 2008; 95: 5661