NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020 | 559 | 2020 |
NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020 | 215 | 2020 |
Noncovalent Functionalization of Boron Nitride Nanotubes with Poly(p-phenylene-ethynylene)s and Polythiophene S Velayudham, CH Lee, M Xie, D Blair, N Bauman, YK Yap, SA Green, ... ACS Applied Materials & Interfaces 2 (1), 104-110, 2010 | 108 | 2010 |
The cobalt–methyl bond dissociation in methylcobalamin: new benchmark analysis based on density functional theory and completely renormalized coupled-cluster calculations PM Kozlowski, M Kumar, P Piecuch, W Li, NP Bauman, JA Hansen, ... Journal of Chemical Theory and Computation 8 (6), 1870-1894, 2012 | 107 | 2012 |
Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms NP Bauman, EJ Bylaska, S Krishnamoorthy, GH Low, N Wiebe, ... The Journal of chemical physics 151 (1), 2019 | 82 | 2019 |
Resource-efficient chemistry on quantum computers with the variational quantum eigensolver and the double unitary coupled-cluster approach M Metcalf, NP Bauman, K Kowalski, WA De Jong Journal of chemical theory and computation 16 (10), 6165-6175, 2020 | 67 | 2020 |
From NWChem to NWChemEx: Evolving with the computational chemistry landscape K Kowalski, R Bair, NP Bauman, JS Boschen, EJ Bylaska, J Daily, ... Chemical reviews 121 (8), 4962-4998, 2021 | 55 | 2021 |
Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations NP Bauman, J Shen, P Piecuch Molecular Physics 115 (21-22), 2860-2891, 2017 | 47 | 2017 |
Quantum simulations of excited states with active-space downfolded Hamiltonians NP Bauman, GH Low, K Kowalski The Journal of chemical physics 151 (23), 2019 | 40 | 2019 |
Application of the CC(P;Q) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer I Magoulas, NP Bauman, J Shen, P Piecuch The Journal of Physical Chemistry A 122 (5), 1350-1368, 2018 | 39 | 2018 |
Sub-system quantum dynamics using coupled cluster downfolding techniques K Kowalski, NP Bauman The Journal of chemical physics 152 (24), 2020 | 33 | 2020 |
Toward quantum computing for high-energy excited states in molecular systems: quantum phase estimations of core-level states NP Bauman, H Liu, EJ Bylaska, S Krishnamoorthy, GH Low, CE Granade, ... Journal of Chemical Theory and Computation 17 (1), 201-210, 2020 | 30 | 2020 |
Variational quantum eigensolver for approximate diagonalization of downfolded hamiltonians using generalized unitary coupled cluster ansatz J Chládek, L Veis, J Pittner, K Karol Quantum Science and Technology 6 (3), 034008, 2021 | 29 | 2021 |
Coupled cluster downfolding theory: towards universal many-body algorithms for dimensionality reduction of composite quantum systems in chemistry and materials science NP Bauman, K Kowalski Materials Theory 6 (1), 17, 2022 | 23 | 2022 |
Improving the accuracy and efficiency of quantum connected moments expansions D Claudino, B Peng, NP Bauman, K Kowalski, TS Humble Quantum Science and Technology 6 (3), 034012, 2021 | 23 | 2021 |
Q# and NWChem: tools for scalable quantum chemistry on quantum computers GH Low, NP Bauman, CE Granade, B Peng, N Wiebe, EJ Bylaska, ... arXiv preprint arXiv:1904.01131, 2019 | 23 | 2019 |
Index of multi-determinantal and multi-reference character in coupled-cluster theory RJ Bartlett, YC Park, NP Bauman, A Melnichuk, D Ranasinghe, M Ravi, ... The Journal of Chemical Physics 153 (23), 2020 | 17 | 2020 |
Coupled cluster downfolding methods: The effect of double commutator terms on the accuracy of ground-state energies NP Bauman, K Kowalski The Journal of Chemical Physics 156 (9), 2022 | 15 | 2022 |
NWChem: Past, present, and future M Valiev, HJJ van Dam, Y Alexeev, J Anchell, V Anisimov, FW Aquino, ... J. Chem. Phys 152, 184102, 2020 | 15 | 2020 |
Quantum solvers for plane-wave hamiltonians: Abridging virtual spaces through the optimization of pairwise correlations EJ Bylaska, D Song, NP Bauman, K Kowalski, D Claudino, TS Humble Frontiers in Chemistry 9, 603019, 2021 | 12 | 2021 |