Search Results - "Bauman, Nicholas P."

Fock-Space Schrieffer–Wolff Transformation: Classically-Assisted Rank-Reduced Quantum Phase Estimation Algorithm by Kowalski, Karol, Bauman, Nicholas P.

“…We present an extension of many-body downfolding methods to reduce the resources required in the quantum phase estimation (QPE) algorithm. In this paper, we…”
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Coupled Cluster Downfolding Theory: towards universal many-body algorithms for dimensionality reduction of composite quantum systems in chemistry and materials science by Bauman, Nicholas P., Kowalski, Karol

“…The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in…”
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The Cobalt–Methyl Bond Dissociation in Methylcobalamin: New Benchmark Analysis Based on Density Functional Theory and Completely Renormalized Coupled-Cluster Calculations by Kozlowski, Pawel M, Kumar, Manoj, Piecuch, Piotr, Li, Wei, Bauman, Nicholas P, Hansen, Jared A, Lodowski, Piotr, Jaworska, Maria

“…The Co–CMe bond dissociation in methylcobalamin (MeCbl), modeled by the Im–[CoIIIcorrin]–Me+ system consisting of 58 atoms, is examined using the…”
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Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations by Bylaska, Eric J, Song, Duo, Bauman, Nicholas P, Kowalski, Karol, Claudino, Daniel, Humble, Travis S

“…For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals is optimized and independent of the basis set used, there are no…”
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Quantum Flow Algorithms for Simulating Many-Body Systems on Quantum Computers by Kowalski, Karol, Bauman, Nicholas P.

“…We conducted quantum simulations of strongly correlated systems using the quantum flow (QFlow) approach, which enables sampling large subspaces of the Hilbert…”
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Periodic plane-wave electronic structure calculations on quantum computers by Song, Duo, Bauman, Nicholas P., Prawiroatmodjo, Guen, Peng, Bo, Granade, Cassandra, Rosso, Kevin M., Low, Guang Hao, Roetteler, Martin, Kowalski, Karol, Bylaska, Eric J.

“…A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been…”
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Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and the Double Unitary Coupled-Cluster Approach by Metcalf, Mekena, Bauman, Nicholas P, Kowalski, Karol, de Jong, Wibe A

“…Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful…”
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Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: connected quadruple excitations by Bauman, Nicholas P., Shen, Jun, Piecuch, Piotr

“…We have recently proposed the CC(P;Q) methodology that provides a systematic approach to correcting the energies obtained in active-space coupled-cluster (CC)…”
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Coupled Cluster Green's function formulations based on the effective Hamiltonians by Bauman, Nicholas P., Peng, Bo, Kowalski, Karol

“…We demonstrate that the effective Hamiltonians obtained with the downfolding procedure based on double unitary coupled cluster (DUCC) ansatz can be used in the…”
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Application of the CC(P;Q) Hierarchy of Coupled-Cluster Methods to the Beryllium Dimer by Magoulas, Ilias, Bauman, Nicholas P., Shen, Jun, Piecuch, Piotr

“…The performance of coupled-cluster approaches with higher-than-doubly excited clusters, including the CCSD­(T), CCSD(2)T, CR-CC­(2,3), CCSD­(TQ), and…”
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Optimized Quantum Phase Estimation for Simulating Electronic States in Various Energy Regimes by Kang, Christopher, Bauman, Nicholas P., Krishnamoorthy, Sriram, Kowalski, Karol

“…While quantum algorithms for simulations exhibit better asymptotic scaling than their classical counterparts, they currently cannot be accurately implemented…”
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Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States by Bauman, Nicholas P, Liu, Hongbin, Bylaska, Eric J, Krishnamoorthy, Sriram, Low, Guang Hao, Granade, Christopher E, Wiebe, Nathan, Baker, Nathan A, Peng, Bo, Roetteler, Martin, Troyer, Matthias, Kowalski, Karol

“…This paper explores the utility of the quantum phase estimation (QPE) algorithm in calculating high-energy excited states characterized by the promotion of…”
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Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory by Vu, Nam, Mejia-Rodriguez, Daniel, Bauman, Nicholas P., Panyala, Ajay, Mutlu, Erdal, Govind, Niranjan

“…Polariton chemistry has attracted great attention as a potential route to modify chemical structure, properties, and reactivity through strong interactions…”
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Real-Time Equation-of-Motion Coupled-Cluster Cumulant Green’s Function Method: Heterogeneous Parallel Implementation Based on the Tensor Algebra for Many-Body Methods Infrastructure by Pathak, Himadri, Panyala, Ajay, Peng, Bo, Bauman, Nicholas P., Mutlu, Erdal, Rehr, John J., Vila, Fernando D., Kowalski, Karol

“…We report the implementation of the real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green’s function method [ J. Chem. Phys. 2020, 152,…”
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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape by Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P, Boschen, Jeffery S, Bylaska, Eric J, Daily, Jeff, de Jong, Wibe A, Dunning, Thom, Govind, Niranjan, Harrison, Robert J, Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M, Straatsma, T. P, Sushko, Peter, Valeev, Edward F, Valiev, Marat, van Dam, Hubertus J. J, Waldrop, Jonathan M, Williams-Young, David B, Yang, Chao, Zalewski, Marcin, Windus, Theresa L

“…Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the…”
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NWChem: Recent and Ongoing Developments by Mejia-Rodriguez, Daniel, Aprà, Edoardo, Autschbach, Jochen, Bauman, Nicholas P., Bylaska, Eric J., Govind, Niranjan, Hammond, Jeff R., Kowalski, Karol, Kunitsa, Alexander, Panyala, Ajay, Peng, Bo, Rehr, John J., Song, Huajing, Tretiak, Sergei, Valiev, Marat, Vila, Fernando D.

“…This paper summarizes developments in the NWChem computational chemistry suite since the last major release (NWChem 7.0.0). Specifically, we focus on…”
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Ab initio coupled-cluster and multi-reference configuration interaction studies of the low-lying electronic states of 1,2,3,4-cyclobutanetetraone by Hansen, Jared A., Bauman, Nicholas P., Shen, Jun, Borden, Weston Thatcher, Piecuch, Piotr

“…The four, closely spaced, lowest energy electronic states of the challenging, D 4h -symmetric, 1,2,3,4-cyclobutanetetraone (C 4 O 4 ) molecule have been…”
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Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu+-promoted catalysis by Bernardo, Carlos E. P., Bauman, Nicholas P., Piecuch, Piotr, Silva, Pedro

“…We have evaluated the performance of 15 density functionals of diverse complexity on the geometry optimization and energetic evaluation of model reaction steps…”
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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape by Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P., Boschen, Jeffery S., Bylaska, Eric J., Daily, Jeff, de Jong, Wibe A., Dunning, Thom, Govind, Niranjan, Harrison, Robert J., Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M., Straatsma, T. P., Sushko, Peter, Valeev, Edward F., Valiev, Marat, van Dam, Hubertus J., Waldrop, Jonathan M., Williams-Young, David B., Yang, Chao, Zalewski, Marcin, Windus, Theresa L.

“…Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the…”
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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape by Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P., Boschen, Jeffery S., Bylaska, Eric J., Daily, Jeff, de Jong, Wibe A., Dunning, Jr., Thom, Govind, Niranjan, Harrison, Robert J., Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M., Straatsma, T. P., Sushko, Peter, Valeev, Edward F., Valiev, Marat, van Dam, Hubertus J. J., Waldrop, Jonathan M., Williams-Young, David B., Yang, Chao, Zalewski, Marcin, Windus, Theresa L.

“…Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the…”
Get full text