ScB., Chemical Physics, Brown University, 2007
MPhil, Theoretical Chemistry, University of Cambridge, 2008
PhD, Chemical Physics, Columbia University, 2013
Lawrence Distinguished Postdoctoral Fellow, LLNL, 20132016
Joined the Brown Chemistry Department in 2016
Dombroski, Amanda, Oakley, Kady, Arcadia, Christopher, Nouraei, Farnaz, Chen, Shui Ling, Rose, Christopher, Rubenstein, Brenda, Rosenstein, Jacob, Reda, Sherief, Kim, Eunsuk. "Implementing parallel arithmetic via acetylation and its application to chemical image processing." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, vol. 477, no. 2248, 2021. 
Arcadia, Christopher E., Dombroski, Amanda, Oakley, Kady, Chen, Shui Ling, Tann, Hokchhay, Rose, Christopher, Kim, Eunsuk, Reda, Sherief, Rubenstein, Brenda M., Rosenstein, Jacob K. "Leveraging autocatalytic reactions for chemical domain image classification." Chemical Science, vol. 12, no. 15, 2021, pp. 54645472. 
Church, Matthew S., Rubenstein, Brenda M. "Realtime dynamics of strongly correlated fermions using auxiliary field quantum Monte Carlo." The Journal of Chemical Physics, vol. 154, no. 18, 2021, pp. 184103. 
Kennedy, Eamonn, Geiser, Joseph, Arcadia, Christopher E., Weber, Peter M., Rose, Christopher, Rubenstein, Brenda M., Rosenstein, Jacob K. "Secret messaging with endogenous chemistry." Scientific Reports, vol. 11, no. 1, 2021. 
Shen, Tong, Liu, Yuan, Yu, Yang, Rubenstein, Brenda M. "Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble." The Journal of Chemical Physics, vol. 153, no. 20, 2020, pp. 204108. 
Hao, Hongxia, Georges, Antoine, Millis, Andrew J., Rubenstein, Brenda, Han, Qiang, Shi, Hao. "Metalinsulator and magnetic phase diagram of Ca2RuO4 from auxiliary field quantum Monte Carlo and dynamical mean field theory." Physical Review B, vol. 101, no. 23, 2020. 
Arcadia, Christopher E., Kennedy, Eamonn, Geiser, Joseph, Dombroski, Amanda, Oakley, Kady, Chen, ShuiLing, Sprague, Leonard, Ozmen, Mustafa, Sello, Jason, Weber, Peter M., Reda, Sherief, Rose, Christopher, Kim, Eunsuk, Rubenstein, Brenda M., Rosenstein, Jacob K. "Multicomponent molecular memory." Nature Communications, vol. 11, no. 1, 2020, pp. 691. 
Yuan, DaoFu, Liu, Yuan, Qian, ChenHui, Zhang, YueRou, Rubenstein, Brenda M., Wang, LaiSheng. "Observation of a π Type DipoleBound State in Molecular Anions." Physical Review Letters, vol. 125, no. 7, 2020. 
Liu, Yuan, Zhu, GuoZhu, Yuan, DaoFu, Qian, ChenHui, Zhang, YueRou, Rubenstein, Brenda M., Wang, LaiSheng. "Observation of a SymmetryForbidden Excited QuadrupoleBound State." Journal of the American Chemical Society, vol. 142, no. 47, 2020, pp. 2024020246. 
Yuan, DaoFu, Liu, Yuan, Qian, ChenHui, Kocheril, G. Stephen, Zhang, YueRou, Rubenstein, Brenda M., Wang, LaiSheng. "Polarization of Valence Orbitals by the Intramolecular Electric Field from a Diffuse DipoleBound Electron." The Journal of Physical Chemistry Letters, vol. 11, no. 18, 2020, pp. 79147919. 
Yang, Jordan, Naik, Nandita, Patel, Jagdish Suresh, Wylie, Christopher S., Gu, Wenze, Huang, Jessie, Ytreberg, F. Marty, Naik, Mandar T., Weinreich, Daniel M., Rubenstein, Brenda M. "Predicting the viability of betalactamase: How folding and binding free energies correlate with betalactamase fitness." PLOS ONE, vol. 15, no. 5, 2020, pp. e0233509. 
Rosenstein, Jacob K., Rose, Christopher, Reda, Sherief, Weber, Peter M., Kim, Eunsuk, Sello, Jason, Geiser, Joseph, Kennedy, Eamonn, Arcadia, Christopher, Dombroski, Amanda, Oakley, Kady, Chen, Shui Ling, Tann, Hokchhay, Rubenstein, Brenda M. "Principles of Information Storage in SmallMolecule Mixtures." IEEE Transactions on NanoBioscience, vol. 19, no. 3, 2020, pp. 378384. 
Kent, P. R. C., Annaberdiyev, Abdulgani, Benali, Anouar, Bennett, M. Chandler, Landinez Borda, Edgar Josué, Doak, Peter, Hao, Hongxia, Jordan, Kenneth D., Krogel, Jaron T., Kylänpää, Ilkka, Lee, Joonho, Luo, Ye, Malone, Fionn D., Melton, Cody A., Mitas, Lubos, Morales, Miguel A., Neuscamman, Eric, Reboredo, Fernando A., Rubenstein, Brenda, Saritas, Kayahan, Upadhyay, Shiv, Wang, Guangming, Zhang, Shuai, Zhao, Luning. "QMCPACK: Advances in the development, efficiency, and application of auxiliary field and realspace variational and diffusion quantum Monte Carlo." The Journal of Chemical Physics, vol. 152, no. 17, 2020, pp. 174105. 
Liu, Yuan, Shen, Tong, Zhang, Hang, Rubenstein, Brenda. "Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo." Journal of Chemical Theory and Computation, vol. 16, no. 7, 2020, pp. 42984314. 
Foulon, Benjamin L., Liu, Yuan, Rosenstein, Jacob K., Rubenstein, Brenda M. "A Language for Molecular Computation." Chem, vol. 5, no. 12, 2019, pp. 30173019. 
Hongxia Hao, Brenda Rubenstein, and Hao Shi. "Auxiliary field quantum Monte Carlo for multiband Hubbard models: Controlling the sign and phase problems to capture Hund's physics." Physical Review B, vol. 99, 2019, pp. 235142. 
Eamonn Kennedy, Christopher E. Arcadia, Joseph Geiser, Peter M. Weber, Christopher Rose, Brenda M. Rubenstein, Jacob K. Rosenstein. "Encoding Information in Synthetic Metabolomes." PLoS ONE, vol. 14, no. 7, 2019, pp. e0217364. 
Cong, R., Nanguneri, Ravindra, Rubenstein, Brenda, Mitrović, V. F. "Evidence from firstprinciples calculations for orbital ordering in Ba2NaOsO6 : A Mott insulator with strong spinorbit coupling." Physical Review B, vol. 100, no. 24, 2019. 
Sprague, Leonard W., Huang, Cancan, Song, JeongPil, Rubenstein, Brenda M. "Maximizing Thermoelectric Figures of Merit by Uniaxially Straining Indium Selenide." The Journal of Physical Chemistry C, vol. 123, no. 41, 2019, pp. 2543725447. 
Keith G Ray, Brenda M Rubenstein, Wenze Gu, and Vincenzo Lordi. "vdWCorrected Density Functional Study of Electric Field Noise Heating in Ion Traps Caused by Electrode Surface Adsorbates." New Journal of Physics, vol. 21, 2019. 
Yuan Liu, Minsik Cho, and Brenda Rubenstein. "Ab Initio Finite Temperature Auxiliary Field Quantum Monte Carlo." journal of chemical theory and computation, 2018. 
Hongxia Hao, James Shee, Shiv Upadhyay, Can Ataca, Kenneth D. Jordan, and Brenda M. Rubenstein. "Accurate Predictions of Electron Binding Energies of DipoleBound Anions via Quantum Monte Carlo Methods." Journal of Chemical Physics Letters, vol. 21, 2018, pp. 6185. 
Rose, C., Reda, S., Rubenstein, B.M., and J. Rosenstein.
"Computing with Chemicals: Perceptrons Using Small Molecules." 2018.

Arcadia, C., Dombroski, A., Tann, H., Rosenstein, J., Kim, E., Rubenstein, B.M., and S. Reda.
"Parallelized Linear Classification with Volumetric Chemical Perceptrons." 2018.

Zhu H, Cai T, Que M, Song JP, Rubenstein BM, Wang Z, Chen O. "PressureInduced Phase Transformation and BandGap Engineering of Formamidinium Lead Iodide Perovskite Nanocrystals." The journal of physical chemistry letters, vol. 9, no. 15, 2018, pp. 41994205. 
Kim J, Baczewski AT, Beaudet TD, Benali A, Bennett MC, Berrill MA, Blunt NS, Borda EJL, Casula M, Ceperley DM, Chiesa S, Clark BK, Clay RC, Delaney KT, Dewing M, Esler KP, Hao H, Heinonen O, Kent PRC, Krogel JT, Kylänpää I, Li YW, Lopez MG, Luo Y, Malone FD, Martin RM, Mathuriya A, McMinis J, Melton CA, Mitas L, Morales MA, Neuscamman E, Parker WD, Pineda Flores SD, Romero NA, Rubenstein BM, Shea JAR, Shin H, Shulenburger L, Tillack AF, Townsend JP, Tubman NM, Van Der Goetz B, Vincent JE, Yang DC, Yang Y, Zhang S, Zhao L. "QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids." Journal of Physics: Condensed Matter, vol. 30, no. 19, 2018, pp. 195901. 
Cai T, Yang H, HillsKimball K, Song JP, Zhu H, Hofman E, Zheng W, Rubenstein BM, Chen O. "Synthesis of AllInorganic CdDoped CsPbCl<sub>3</sub> Perovskite Nanocrystals with DualWavelength Emission." The journal of physical chemistry letters, vol. 9, no. 24, 2018, pp. 70797084. 
Advances in the Computational Sciences: Symposium in Honor of Dr. Berni Alder's 90th Birthday. edited by Eric Schwegler, Brenda Rubenstein, and Stephen Libby, World Scientific, 2017. 
Chang, C.C., Rubenstein, B.M., and M.A. MoralesSilva. "AuxiliaryField Based Trial Wave Functions in Quantum Monte Carlo Calculations." Physical Review B, vol. 94, 2016, pp. 235144. 
B.M. Rubenstein. "Introduction to the Variational Monte Carlo Method in Quantum Chemistry and Physics." Springer, vol. Variational Methods in Molecular Modeling, 2016, pp. 285313. 
Rubenstein, B.M., Zhang, S., and D.R. Reichman. "AuxiliaryField Quantum Monte Carlo for BoseFermi Mixtures." Physical Review A, vol. 86, 2012, pp. 053606. 
Rubenstein, B.M., Coluzza, I., and M.A. Miller. "Controlling the Folding and Binding of Proteins Using Polymer Brushes." Physical Review Letters , vol. 108, 2012, pp. 208104. 
Rubenstein, B.M., Gubernatis, J.E., and J.D. Doll. "Comparative Monte Carlo Efficiency by Monte Carlo Analysis." Physical Review E, vol. 82, 2010, pp. 036701. 
Rubenstein, B.M. and L.J. Kaufman. "The Role of Extracellular Matrix in Glioma Invasion: A Cellular Potts Model Approach." Biophysical Journal, vol. 95, 2008, pp. 5661. 
For decades, quantum chemists have been forced to make an oftentimes humbling choice in their daytoday work: to use highly accurate, manybody methods that are too slow to apply to realistic quantum systems, or, to use faster onebody 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 hardpressed 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 theorydriven materials design. Other recurrent interests in the group revolve around molecular computing, quantum computing, computational biophysics, classical statistical mechanics, and computational linear algebra.
Of key interest to the group is the development and application of stochastic methods to meet the longstanding need for rigorous techniques capable of accessing experimentally relevant scales. Because they make careful use of random numbers, quantum Monte Carlo methods are not only highly accurate (they are the gold standard in much of condensed matter physics), but scale gracefully with system size. They can therefore address a wide variety of experimentally motivated questions inaccessible to equally accurate deterministic methods and be used to improve existing electronic structure methods including Density Functional Theory. Problems of primary interest to the group fall into three main categories:
Modeling of bulk transition metal oxides, transition metalbased nanoclusters, and organometallic frameworks. Electrons in transition metals occupy highly degenerate, stronglycorrelated d and f orbitals that are particularly difficult to model using onebody theories. The group’s recent advances developing stochastic techniques capable of modeling hundreds of electrons in hundreds of orbitals opens the door to simulating a variety of transition metalbased compounds and materials. Quantum Monte Carlo simulations of transition metal oxides will enable the high accuracy prediction of band gaps and high temperature, high pressure phase transitions, which will pave the way toward the development of more advanced photovoltaics as well as an improved understanding of the phase diagrams of complex solids.
Development of new methods capable of capturing relativistic effects, including spinorbit coupling, beyond the mean field level. Being able to properly model relativistic effects is critical to predicting the behavior of heavy elements including Se and Te, which comprise topological insulators and important semiconductors, and the lanthanides and actinides, which assume a pivotal role in the nuclear fuel cycle and exhibit intriguing volume collapse transitions in the bulk. Our group is currently exploiting quantum Monte Carlo’s unique ability to obtain the ground state wave functions of multicomponent Hamiltonians to explore the full hierarchy of relativistic Hamiltonians and their accuracy in quantum chemical calculations. These efforts will inform current experimental efforts underway at Brown and elsewhere.
Design and testing of finite temperature electronic approaches to model hot electrons and astrophysical conditions. Few electronic structure approaches are capable of modeling materials under conditions in which electrons are excited well above the ground state. This currently limits our understanding of photochemistry, plasma physics, and astrophysical processes such as star formation. Our group is developing density matrixbased methods that will enable the direct prediction of molecular behavior at high temperatures using both stochastic methods and more conventional finite temperature density functional theories.
Advances made in these directions will establish the foundations necessary for rigorous simulations of a variety of materials currently outside the scope of modernday exploration, dramatically expanding the predictive power of quantum chemical techniques. Students engaged in this work will develop a deep understanding of both quantum and statistical mechanics and will become familiar with modern high performance computing paradigms.
The Rubenstein Group has also had a longstanding interest in biophysical modeling and alternative computing technologies, including quantum, molecular, and biological computation.
Alfred P. Sloan Fellowship, "Quantum Chemistry That Scales," 2019Present
DOE Computational Chemical Science Research Center, "Bridging the Time Scale in Exascale Computing of Chemical Systems (CoI w/ Andrew Peterson, Franklin Goldsmith, Zachary Ulissi, Andrew Medford, and Matthew Willard)," 2018Present
NSF DMR, "Beyond DFT: Accurate Simulations of Low Dimensional Materials for Energy and Device Applications (PI w/ Can Ataca)," 2018Present
DARPA Molecular Informatics Program, "Chemical CPUs: Chemical Computational Processing via Ugi Reactions (PI w/ Jacob Rosenstein, Chris Rose, Peter Weber, Sherief Reda, Eunsuk Kim, Joseph Geiser, and Jason Sello)," 2017Present
NSF EPSCoR Program, "Genotypes to Phenoytpes (w/ Marty Ytreberg, Daniel Weinreich, Holly Wichman, others)," 20172021
XSEDE Computing Allocation, "Quantum Monte Carlo for Lattice Models and Materials," 2017Present
LLNL Laboratory Directed Research and Development GrantExploratory Research,“Quantum Simulations for Uncertainty Quantification (w/ Miguel MoralesSilva),” 2014Present
10th Annual LLNL Grand Challenge Tier 2 Computing Grant, “Transition Metals Done Right: An AFQMC Study of Transition Metal Oxide Phase Diagrams”, 2015Present
DOE BER Subsurface Biogeochemical Research Program, “Biogeochemical Processes at Femtomolar Concentrations and Nanometer Scales (w/ Annie Kersting, et al.),” 2015PresentYear  Degree  Institution 

2013  PhD  Columbia University 
2008  MPhil  University of Cambridge 
2007  ScB  Brown University 
Camille Dreyfus TeacherScholar Award, 2021
Cottrell TeacherScholar Award, 2020
Brown University DIAP Faculty Award, 2019
Alfred P. Sloan Fellow, 2019
DellIntel Young Investigator Award in Quantum Chemistry, 2018
Lawrence Distinguished Postdoctoral Fellowship, 20132016
National Science Foundation Graduate Research Fellowship, 20082013
Department of Energy Computational Science Graduate Fellowship, 20082012
Winston Churchill Foundation of America Fellowship to Cambridge, 20072008
Paul Cross Prize for Best Senior in Physical Chemistry (Brown), 2007
Leallyn B. Clapp Thesis Prize for Best Thesis in Physical Chemistry (Brown), 2007
Rhodes Scholarship Finalist (NJ/MA Region), 2006
Barry Goldwater Scholarship (NJ Region), 20062007
Name  Title 

Chen, Ou  Associate Professor of Chemistry 
Fawzi, Nicolas  Associate Professor of Medical Science 
Goldsmith, Franklin  Associate Professor of Engineering 
Kim, Eunsuk  Professor of Chemistry 
Marston, John  Professor of Physics 
Mitrovic, Vesna  L. Herbert Ballou University Professor of Physics 
Ogbunu, C. Brandon  Assistant Professor of Ecology and Evolutionary Biology 
Peterson, Andrew  Associate Professor of Engineering 
Reda, Sherief  Professor of Engineering, Professor of Computer Science 
Robinson, Jerome  Manning Assistant Professor of Chemistry 
Rose, Christopher  Professor of Engineering, Associate Provost for STEM Initiatives 
Rosenstein, Jacob  Associate Professor of Engineering 
Stratt, Richard  Newport Rogers Professor of Chemistry, Professor of Physics 
Tang, Jay  Professor of Physics, Professor of Engineering 
Wang, LaiSheng  Jesse H. and Louisa D. Sharp Metcalf Professor of Chemistry, Chair of Chemistry 
Weber, Peter  Jesse Houghton Metcalf Professor of Chemistry 
Weinreich, Daniel  Royce Family Professor of Teaching Excellence in Biology, Professor of Ecology, Evolution, and Organismal Biology, Director of Computational Molecular Biology 
American Chemical Society
American Physical Society
Biophysical Society
Materials Research Society
CHEM 0330  Equilibrium, Rate, and Structure 
CHEM 1560Q  Accelerating Chemical Discovery 
CHEM 2010  Advanced Thermodynamics 
CHEM 2780  Quantum Mechanics 