Staff information

PNNL Publications

2024

• Bauman N.P. 2024. "Excited-state downfolding using ground-state formalisms." Electronic Structure 6, no. 2:Art. No. 025003. PNNL-SA-200544. doi:10.1088/2516-1075/ad46b6
• Vu N., D. Mejia Rodriguez, N.P. Bauman, A.R. Panyala, E. Mutlu, N. Govind, and J.J. Foley. 2024. "Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory." Journal of Chemical Theory and Computation 20, no. 3:1214-1227. PNNL-SA-191972. doi:10.1021/acs.jctc.3c01207

2023

• Mejia Rodriguez D., E. Apra, J. Autschbach, N.P. Bauman, E.J. Bylaska, N. Govind, and J.R. Hammond, et al. 2023. "NWChem: Recent and Ongoing Developments." Journal of Chemical Theory and Computation 19, no. 20:7077-7096. PNNL-SA-184233. doi:10.1021/acs.jctc.3c00421
• Mutlu E., A.R. Panyala, N. Gawande, A. Bagusetty, J.G. Glabe, J. Kim, and K. Kowalski, et al. 2023. "TAMM: Tensor Algebra for Many-body Methods." The Journal of Chemical Physics 159, no. 2:Art. No. 02480. PNNL-SA-169718. doi:10.1063/5.0142433
• Wang M., F. Hua, C. Liu, N.P. Bauman, K. Kowalski, D. Claudino, and T.S. Humble, et al. 2023. "Enabling Scalable VQE Simulation on Leading HPC Systems." In Proceedings of the SC '23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis (SC-W 2023), November 12-17, 2023, Denver, CO, 1460-1467. New York, New York:Association for Computing Machinery. PNNL-SA-189179. doi:10.1145/3624062.3624221

2022

• Kang C.T., N.P. Bauman, S. Krishnamoorthy, and K. Kowalski. 2022. "Optimized Quantum Phase Estimation for Simulating Electronic States in Various Energy Regimes." Journal of Chemical Theory and Computation 18, no. 11:6567-6576. PNNL-SA-173566. doi:10.1021/acs.jctc.2c00577
• Kowalski K., and N.P. Bauman. 2022. "Fock-space Schrieffer-Wolff transformation: classically-assisted rank-reduced quantum phase estimation algorithm." Applied Sciences 13, no. 1:Art. No. 539. PNNL-SA-179600. doi:10.3390/app13010539
• 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

2021

• 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
• Bauman N.P., J. Chladek, L. Veis, J. Pittner, and K. Kowalski. 2021. "Variational Quantum Eigensolver for Approximate Diagonalization of Downfolded Hamiltonians using Generalized Unitary Coupled Cluster Ansatz." Quantum Science and Technology 6, no. 3:034008. PNNL-SA-157550. doi:10.1088/2058-9565/abf602
• Bylaska E.J., D. Song, N.P. Bauman, K. Kowalski, D. Claudino, and T.S. Humble. 2021. "Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations." Frontiers in Chemistry 9. PNNL-SA-155915. doi:10.3389/fchem.2021.603019
• 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., 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

2020

• 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
• Kowalski K., and N.P. Bauman. 2020. "Sub-system quantum dynamics using coupled cluster downfolding techniques." Journal of Chemical Physics 152, no. 24:Article No. 244127. PNNL-SA-152224. doi:10.1063/5.0008436
• Metcalf M., N.P. Bauman, K. Kowalski, and W.A. De Jong. 2020. "Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and The Double Unitary Coupled-Cluster approach." Journal of Chemical Theory and Computation 16, no. 10:6165-6175. PNNL-SA-152653. doi:10.1021/acs.jctc.0c00421

2019

• Bauman N.P., E.J. Bylaska, S. Krishnamoorthy, G. Low, N.O. Wiebe, C.E. Granade, and M. Roetteler, et al. 2019. "Downfolding of many-body Hamiltonians using active-space models: extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms." Journal of Chemical Physics 151, no. 1:Article Number 014107. PNNL-SA-141041. doi:10.1063/1.5094643
• Bauman N.P., G. Low, and K. Kowalski. 2019. "Quantum simulations of excited states with active-space downfolded Hamiltonians." Journal of Chemical Physics 151, no. 23:Article No. 234114. PNNL-SA-146959. doi:10.1063/1.5128103