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Fundamental and Computational Sciences Directorate

Staff information

Bo Peng

Chemical Physics Theory Team
Computational Scientist


Dr Peng obtained his BS in Chemistry from Nankai University in 2005, and his PhD in theoretical chemistry from the University of Washington, Seattle, in 2016. He then joined the PNNL as a Linus Pauling fellow in 2017 working on the development of Coupled-cluster theory and its related high-performance computing.

Research Interests

  • Coupled-cluster theory
  • High performance computing

Awards and Recognitions

  • 2016 Linus Pauling Postdoctorate Fellowship
  • 2017 IBM-Lowdin Postdoctorate Award
  • 2017 EBSD Best Award

PNNL Publications


  • Aulicino J.C., T. Keen, and B. Peng. 2022. "State preparation and evolution in quantum computing: a perspective from Hamiltonian moments." International Journal of Quantum Chemistry 122, no. 5:Art. No. e26853. PNNL-SA-166879. doi:10.1002/qua.26853
  • Keen T., B. Peng, K. Kowalski, P. Lougovski, and S. Johnston. 2022. "Hybrid Quantum-Classical Approach for Coupled-Cluster Green’s Function Theory." Quantum 6. PNNL-SA-161451. doi:10.22331/q-2022-03-30-675
  • Peng B., and K. Kowalski. 2022. "Mapping renormalized coupled cluster methods to quantum computers through a compact unitary representation of nonunitary operators." Physical Review Research 4, no. 4:Art. No. 043172. PNNL-SA-174394. doi:10.1103/PhysRevResearch.4.043172
  • Stein S.A., N. Wiebe, Y. Ding, B. Peng, K. Kowalski, N.A. Baker, and J.A. Ang, et al. 2022. "EQC: Ensembled Quantum Computing for Variational Quantum Algorithms." In Proceedings of the 49th Annual International Symposium on Computer Architecture (ISCA 2022), June 18-22, 2022, New York, NY, 59-71. New York, New York:Association for Computing Machinery. PNNL-SA-165576. doi:10.1145/3470496.3527434
  • Vila F.D., H. Pathak, B. Peng, A.R. Panyala, E. Mutlu, N.P. Bauman, and J.J. Rehr, et al. 2022. "Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer." Journal of Chemical Physics 157, no. 4:Art. No. 44101. PNNL-SA-173143. doi:10.1063/5.0099192


  • Bauman N.P., H. Liu, E.J. Bylaska, S. Krishnamoorthy, G. Low, C.E. Granade, and N.O. Wiebe, et al. 2021. "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
  • 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
  • Li H., D. Guo, N.Z. Ulumuddin, N.R. Jaegers, J. Sun, B. Peng, and J. McEwen, et al. 2021. "Elucidating the Cooperative Roles of Water and Lewis Acid-Base Pairs in Cascade C-C Coupling and Self-Deoxygenation Reactions." JACS Au 1, no. 9:1471-1487. PNNL-SA-164561. doi:10.1021/jacsau.1c00218
  • 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. 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. 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. 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


  • 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
  • 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:Art. No. e1725669. PNNL-SA-147917. doi:10.1080/00268976.2020.1725669
  • 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


  • 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


  • 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

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