An 'ultimate' coupled cluster method based entirely on $T_2$

Authors: Windom, Zachary W., Perera, Ajith, Bartlett, Rodney J.

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2407.08685

Factorized Quadruples and a Predictor of Higher-Level Correlation in Thermochemistry

Authors: Thorpe, James H., Windom, Zachary W., Bartlett, Rodney J., Matthews, Devin A.

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2407.03519

An attractive way to correct for missing singles excitations in unitary coupled cluster doubles theory

Authors: Windom, Zachary W., Claudino, Daniel, Bartlett, Rodney J.

Subject Terms: Quantum Physics, Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2406.09174

An assessment of frozen natural orbitals and band gaps using equation of motion coupled cluster theory: a case study on polyacene and trans-polyacetylene

Authors: Windom, Zachary W., Lam, AV, Perera, Ajith, Bartlett, Rodney J.

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2402.08776

A new 'gold standard': perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing

Authors: Windom, Zachary W., Claudino, Daniel, Bartlett, Rodney J.

Subject Terms: Physics - Chemical Physics, Quantum Physics

Access URL: http://arxiv.org/abs/2401.06036

On the performance of QTP functionals applied to second-order response properties.

Authors: Mendes, Rodrigo A.¹ (AUTHOR) bartlett@qtp.ufl.edu, Windom, Zachary W.¹ (AUTHOR), Kim, Hyunsik¹ (AUTHOR), Bartlett, Rodney J.¹ (AUTHOR)

Source: Journal of Chemical Physics. 2/7/2025, Vol. 162 Issue 5, p1-13. 13p.

Subject Terms: *ELECTRON configuration, *NUCLEAR magnetic resonance, *COUPLING constants, *QUANTUM theory, *MOLECULAR orbitals, *CHEMICAL shift (Nuclear magnetic resonance)

An "ultimate" coupled cluster method based entirely on T2.

Authors: Windom, Zachary W.¹ (AUTHOR) zww4855@gmail.com, Perera, Ajith¹ (AUTHOR), Bartlett, Rodney J.¹ (AUTHOR) bartlett@qtp.ufl.edu

Source: Journal of Chemical Physics. 11/14/2024, Vol. 161 Issue 18, p1-18. 18p.

Subject Terms: *POTENTIAL energy surfaces, *HISTORY of chemistry, *CHEMICAL systems, *QUANTUM chemistry, *PERTURBATION theory

An "ultimate" coupled cluster method based entirely on T2.

Authors: Windom, Zachary W., Perera, Ajith, Bartlett, Rodney J.

Source: Journal of Chemical Physics; 11/14/2024, Vol. 161 Issue 18, p1-18, 18p

Subject Terms: POTENTIAL energy surfaces, HISTORY of chemistry, CHEMICAL systems, QUANTUM chemistry, PERTURBATION theory

A comparison of QTP functionals against coupled-cluster methods for EAs of small organic molecules.

Authors: Pavlicek, Abigail¹ (AUTHOR), Windom, Zachary W.¹ (AUTHOR), Perera, Ajith¹ (AUTHOR), Bartlett, Rodney J.¹ (AUTHOR) bartlett@qtp.ufl.edu

Source: Journal of Chemical Physics. 1/7/2024, Vol. 160 Issue 1, p1-6. 6p.

Subject Terms: *FUNCTIONALS, *SMALL molecules, *DENSITY functionals, *DENSITY functional theory, *ELECTRON affinity

Understanding speciation and solvation of glyphosate from first principles simulations

Authors: Windom, Zachary W., Datta, Mayukh, Huda, Md Masrul, Sabuj, Md Abdus, Rai, Neeraj

Source: In Journal of Molecular Liquids 1 November 2022 365

On the iterative diagonalization of matrices in quantum chemistry: Reconciling preconditioner design with Brillouin–Wigner perturbation theory

Authors: Windom, Zachary W., Bartlett, Rodney J.

Source: Journal of chemical physics. 158(13)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100179081800.0x000001&indx=1&recIds=ETOCvdc_100179081800.0x000001

CO2 sorption in triethyl(butyl)phosphonium 2-cyanopyrrolide ionic liquid via first principles simulations

Authors: Goel, Himanshu, Windom, Zachary W., Jackson, Amber A., Rai, Neeraj

Source: In Journal of Molecular Liquids 15 October 2019 292

Benchmarking isotropic hyperfine coupling constants using (QTP) DFT functionals and coupled cluster theory

Authors: Windom, Zachary W., Perera, Ajith, Bartlett, Rodney J.

Source: Journal of chemical physics. 156(9)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100143375728.0x000001&indx=1&recIds=ETOCvdc_100143375728.0x000001

Examining fundamental and excitation gaps at the thermodynamic limit: A combined (QTP) DFT and coupled cluster study on trans-polyacetylene and polyacene

Authors: Windom, Zachary W., Perera, Ajith, Bartlett, Rodney J.

Source: Journal of chemical physics. 156(20)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100151343235.0x000001&indx=1&recIds=ETOCvdc_100151343235.0x000001

Chapter One - An effective, “strong” electron correlation estimate using alternative formulations of T2-based coupled cluster theory and the factorization theorem

Authors: Windom, Zachary W., Bartlett, Rodney J.

Source: In Advances in Quantum Chemistry 2024 90:1-14

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Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2.

Authors: Goel, Himanshu, Windom, Zachary W., Jackson, Amber A., Rai, Neeraj

Source: Journal of Computational Chemistry; 3/30/2018, Vol. 39 Issue 8, p397-406, 10p

Subject Terms: VAPOR-liquid equilibrium, CARBON dioxide, SULFUR dioxide, CONDENSED matter, DENSITY functionals, MONTE Carlo method