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Nicholas Bauman
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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
5422020
NWChem
E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ...
American Institute of Physics, 2020
1872020
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
1072010
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
1062012
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
792019
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
652020
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
522021
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
462017
Quantum simulations of excited states with active-space downfolded Hamiltonians
NP Bauman, GH Low, K Kowalski
The Journal of chemical physics 151 (23), 2019
392019
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
392018
Sub-system quantum dynamics using coupled cluster downfolding techniques
K Kowalski, NP Bauman
The Journal of chemical physics 152 (24), 2020
312020
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
282020
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
272021
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
232019
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
222021
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
212022
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
172020
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
142022
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
112021
Quantum flow algorithms for simulating many-body systems on quantum computers
K Kowalski, NP Bauman
Physical Review Letters 131 (20), 200601, 2023
102023
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