Computational Scientist
Computational Scientist


Bo Peng obtained his BS in chemistry from Nankai University in 2005, and his PhD in theoretical chemistry from the University of Washington in 2016. He then joined PNNL as a Linus Pauling fellow in 2016, working on the development of low-scaling coupled cluster approach and its related high-performance computing library. In 2019, he transitioned to staff scientist in the Physical and Computational Science Division. His research focuses on the developments and applications of many-body theories and their advanced computational approaches and libraries. He frequently partners with the Department of Energy Office of Science, Basic Energy Sciences program. 

His Google Scholar page can be found here.

Research Interest

  • Many-body theory
  • High performance computing
  • Quantum information science


  • PhD in Theoretical Chemistry, University of Washington, Seattle, 2016
  • BS in Chemistry, Nankai University, 2005

Affiliations and Professional Service

  • American Chemistry Society
  • American Physics Society
  • Society for Industrial and Applied Mathematics
  • Association for Computing Machinery

Awards and Recognitions

  • Pathway to Excellence Award for presentation in Heidelberg Laureate Forum, PNNL (2021)
  • Selected from worldwide young scientist applicants to attend Heidelburg Laureate Forum (2020)
  • Early Career Travel Award for Parallel Processing for Scientific Computing, Society for Industrial and Applied Mathematics (2019)
  • Early Career Research Prize for studying the properties of advanced coupled cluster Green’s function, Molecular Physics (2018)
  • IBM-Löwdin Postdoctoral Associate Award for developing low-rank factorization of electron integral tensors and its application in electronic structure theory (2017)
  • Best Performance Award, Earth and Biological Sciences Directorate, PNNL (2017)
  • Linus Pauling Distinguished Postdoctoral Fellowship for developing low-scaling coupled cluster approach and its high-performance computing library (2016)
  • Research Excellence Award for developing energy-specific equation-of-motion coupled cluster approach for simulating K-edge X-ray Absorption Spectroscopy, Chemical Computing Group, American Chemistry Society (2015)



  • Fedorov D.A., B. Peng, N. Govind, and Y. Alexeev. 2022. "VQE method: A short survey and recent developments." Materials Theory 6, no. 1:1-21 PNNL-SA-169708. doi:10.1186/s41313-021-00032-6


  • Aulicino J.C., T. Keen, and B. Peng. 2021. "State preparation and evolution in quantum computing: a perspective from Hamiltonian moments." International Journal of Quantum Chemistry. PNNL-SA-166879. doi:10.1002/qua.26853
  • Claudino D., B. Peng, N.P. Bauman, K. Kowalski, and T.S. Humble. 2021. "Improving the accuracy and efficiency of quantum connected moments expansions." Quantum Science and Technology 6, no. 3:034012. PNNL-SA-160369. doi:10.1088/2058-9565/ac0292
  • Kowalski K., R.A. Bair, N.P. Bauman, J.S. Boschen, E.J. Bylaska, J.A. Daily, and W.A. de Jong, et al. 2021. "From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape." Chemical Reviews 121, no. 8:4962-4998. PNNL-SA-147110. doi:10.1021/acs.chemrev.0c00998
  • Peng B., A.R. Panyala, K. Kowalski, and S. Krishnamoorthy. 2021. "GFCCLib: Scalable and efficient coupled-cluster Green's function library for accurately tackling many-body electronic structure problems." Computer Physics Communications 265, 108000. PNNL-SA-157112. doi:10.1016/j.cpc.2021.108000
  • Peng B., and K. Kowalski. 2021. "Variational quantum solver employing the PDS energy functional." Quantum 5, 473. PNNL-SA-159264. doi:10.22331/q-2021-06-10-473
  • Peng B., N.P. Bauman, S. Gulania, and K. Kowalski. 2021. "Coupled cluster Green's function: Past, Present, and Future." In Annual Reports in Computational Chemistry 17, 23-53. Amsterdam: Elsevier. PNNL-SA-163948. doi:10.1016/bs.arcc.2021.08.002
  • Vila F.D., J.J. Kas, J.J. Rehr, K. Kowalski, and B. Peng. 2021. "Equation-of-Motion Coupled-Cluster Cumulant Green’s Function for Excited States and X-ray Spectra." Frontiers in Chemistry 9. PNNL-SA-163615. doi:10.3389/fchem.2021.734945


  • Bauman N.P., H. Liu, E.J. Bylaska, S. Krishnamoorthy, G. Low, C.E. Granade, and N.O. Wiebe, et al. 2020. "Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states." Journal of Chemical Theory and Computation 17, no. 1:201-210. PNNL-SA-154437. doi:10.1021/acs.jctc.0c00909
  • Apra E., E.J. Bylaska, W.A. De Jong, N. Govind, K. Kowalski, T.P. Straatsma, and M. Valiev, et al. 2020. "NWChem: Past, Present, and Future." The Journal of Chemical Physics 152, no. 18:184102. PNNL-SA-151542. doi:10.1063/5.0004997
  • Kim J., A.R. Panyala, B. Peng, K. Kowalski, P. Sadayappan, and S. Krishnamoorthy. 2020. "Scalable Heterogeneous Execution of a Coupled-Cluster Model with Perturbative Triples." In International Conference for High Performance Computing, Networking, Storage and Analysis (SC2020), November 9-19, 2020, Atlanta, GA, 1-15. Piscataway, New Jersey: IEEE. PNNL-SA-154438. doi:10.1109/SC41405.2020.00083
  • Kowalski K., and B. Peng. 2020. "Quantum simulations employing connected moments expansions." Journal of Chemical Physics 153, no. 20:Article No. 201102. PNNL-SA-156136. doi:10.1063/5.0030688
  • Peng B., K. Kowalski, A.R. Panyala, and S. Krishnamoorthy. 2020. "Green’s function coupled cluster simulation of the near-valence ionizations of DNA-fragments." Journal of Chemical Physics 152, no. 1:Article No. 011101. PNNL-SA-148915. doi:10.1063/1.5138658
  • Rehr J.J., F.D. Vila, J.J. Kas, N. Hirshberg, K. Kowalski, and B. Peng. 2020. "Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra." The Journal of Chemical Physics 152, no. 17:Article No. 174113. PNNL-SA-151280. doi:10.1063/5.0004865
  • Vila F.D., J.J. Rehr, J.J. Kas, K. Kowalski, and B. Peng. 2020. "Real-time coupled-cluster approach for the cumulant Green's function." Journal of Chemical Theory and Computation 16, no. 11:6983-6992. PNNL-SA-153807. doi:10.1021/acs.jctc.0c00639
  • Bauman N.P., B. Peng, and K. Kowalski. 2020. "Coupled cluster Green’s function formulations based on the effective Hamiltonians." Molecular Physics 118, no. 19-20:e1725669. PNNL-SA-147917. doi:10.1080/00268976.2020.1725669


  • Peng B., R. Van Beeumen, D. Williams-Young, K. Kowalski, and C. Yang. 2019. "Approximate Green’s Function Coupled Cluster A Method Employing Effective Dimension Reduction." Journal of Chemical Theory and Computation 15, no. 5:3185-3196. PNNL-SA-141176. doi:10.1021/acs.jctc.9b00172


  • Peng B., and K. Kowalski. 2018. "Green's function coupled-cluster approach: simulating photoelectron spectra for realistic molecular systems." Journal of Chemical Theory and Computation 14, no. 8:4335-4352. PNNL-SA-133559. doi:10.1021/acs.jctc.8b00313
  • Peng B., and K. Kowalski. 2018. "Green’s function coupled cluster formulations utilizing extended inner excitations." Journal of Chemical Physics 149, no. 21:214102. PNNL-SA-136088. doi:10.1063/1.5046529
  • Peng B., and K. Kowalski. 2018. "Properties of advanced coupled-cluster Green's function." Molecular Physics 116, no. 5-6:561-569. PNNL-SA-125857. doi:10.1080/00268976.2017.1351630
  • Kowalski K., J. Brabec, and B. Peng 2018. " Regularized and Renormalized Many-Body Techniques for Describing Correlated Molecular Systems: A Coupled-Cluster Perspective." In Annual Reports in Computational Chemistry 14, 3-45. PNNL-SA-132767. doi:10.1016/bs.arcc.2018.06.001


  • Peng B., and K. Kowalski. 2017. "Highly efficient and scalable compound decomposition of two-electron integral tensor and its application in coupled cluster calculations." Journal of Chemical Theory and Computation 13, no. 9:4179-4192. PNNL-SA-126829. doi:10.1021/acs.jctc.7b00605
  • Peng B., and K. Kowalski. 2017. "Low-rank factorization of electron integral tensors and its application in electronic structure theory." Chemical Physics Letters 672. PNNL-SA-122607. doi:10.1016/j.cplett.2017.01.056
  • Peng B., N. Govind, E. Apra, M. Klemm, J.R. Hammond, and K. Kowalski. 2017. "Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes." Journal of Physical Chemistry A 121, no. 6:1328-1335. PNNL-SA-122228. doi:10.1021/acs.jpca.6b10874


  • Peng B., and K. Kowalski. 2016. "Coupled-cluster Green’s function: analysis of properties originating in the exponential parametrization of the ground-state wave function." Physical Review A 94, no. 6:Article No. 062512. PNNL-SA-121797. doi:10.1103/PhysRevA.94.062512