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Last Updated: 02/21/2024

Website designed by: Cassie Liu

Publications



2024 | 2023 | 2022 | 2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 |
2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1998 |
1996 | 1995 |



2024




S. Warren, Y. Wang, C. L. Benavides-Riveros, and D. A. Mazziotti, arXiv 2402.12273 (2024). "Exact Ansatz of Fermion-Boson Systems for a Quantum Device"



S. W. Anferov, J.-N. Boyn, D. A. Mazziotti, and J. S. Anderson, J. Amer. Chem. Soc. 109, 022802 (2024). "Selective Cobalt-Mediated Formation of Hydrogen Peroxide from Water under Mild Conditions via Ligand Redox Non-Innocence"



S. E. Smart and D. A. Mazziotti, Phys. Rev. A 109, 022802 (2024). "Verifiably exact solution of the electronic Schrödinger equation on quantum devices" (arXiv Link)



Y. Wang and D. A. Mazziotti, arXiv 2401.15565 (2024). "Quantum Simulation of Conical Intersections"



S. Warren, L. M. Sager-Smith, and D. A. Mazziotti, Phys. Rev. B 109, 045134 (2024). "Topological phase transitions captured in the set of reduced density matrices"



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2023




D. Gibney, J.-N. Boyn, and D. A. Mazziotti, Phys. Rev. Lett. 131, 243003 (2023). "Universal Generalization of Density Functional Theory for Static Correlation"



I. Avdic and D. A. Mazziotti, arXiv 2312.11715 (2023). "Fewer measurements from shadow tomography with N-representability conditions"



C. L. Benavides-Riveros, Y. Wang, S. Warren, and D. A. Mazziotti, arXiv 2311.05058 (2023). "Quantum simulation of excited states from parallel contracted quantum eigensolvers"



C.-Y. Lien, J.-N. Boyn, S. W. Anferov, D. A. Mazziotti, and J. S. Anderson, Inorg. Chem. 62, 19488-19497 (2024). "Origin of Weak Magnetic Coupling in a Dimanganese(II) Complex Bridged by the Tetrathiafulvalene-Tetrathiolate Radical"



I. Avdic, L. M. Sager-Smith, I. Ghosh, O. C. Wedig, J. S. Higgins, G. S. Engel, and D. A. Mazziotti, Phys. Rev. Research 5, 043097 (2023). "Quantum sensing using multiqubit quantum systems and the Pauli polytope"



Y. Wang, L. M. Sager-Smith, and D. A. Mazziotti, New J. Phys. 25, 103005 (2023). "Quantum simulation of bosons with the contracted quantum eigensolver" (arXiv Link)



I. Avdic, L. M. Sager-Smith, and D. A. Mazziotti, Commun. Phys. 127, 6032-6039 (2023). "Open quantum system violates generalized Pauli constraints on quantum device" (arXiv Link)



L. M. Sager-Smith, S. E. Smart, and D. A. Mazziotti, J. Phys. Chem. A 127, 6032-6039 (2023). "Qubit Condensation for Assessing Efficacy of Molecular Simulation on Quantum Computers" (arXiv Link)



A. O. Schouten, L. M. Sager-Smith, and D. A. Mazziotti, PRX Energy 2, 023002 (2023). "Exciton-Condensate-Like Amplification of Energy Transport in Light Harvesting" (arXiv Link)



D. A. Mazziotti, Phys. Rev. Lett. 130, 153001 (2023). "Quantum Many-Body Theory from a Solution of the N-Representability Problem" (arXiv Link)



A. O. Schouten, J. E. Klevens, L. M. Sager-Smith, J. Xie, J. S. Anderson, and D. A. Mazziotti, Phys. Rev. Materials 7, 045001 (2023). "Potential for exciton condensation in a highly conductive amorphous polymer" (arXiv Link)



Y. Wang and D. A. Mazziotti, Phys. Rev. A 108, 022814 (2023). "Electronic excited states from a variance-based contracted quantum eigensolver" (arXiv Link)



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2022




J. Xie, S. Ewing, J.-N. Boyn, A. S Filatov, B. Cheng, T. Ma, G. L. Grocke, N. Zhao, R. Itani, X. Sun, H. Cho, Z. Chen, K. W. Chapman, S. N. Patel, D. V. Talapin, J. Park, D. A. Mazziotti, and J. S. Anderson, Nature 611, 479-484 (2022). "Intrinsic glassy-metallic transport in an amorphous coordination polymer" (Research Square Link)



L. M. Sager-Smith and D. A. Mazziotti, J. Am. Chem. Soc. 144, 18959-18966 (2022). "Reducing the Quantum Many-Electron Problem to Two Electrons with Machine Learning" (arXiv Link)



D. Gibney, J.-N. Boyn, and D. A. Mazziotti, J. Chem. Theory Comp. 18, 6600-6607 (2022). "Comparison of Density-Matrix Corrections to Density Functional Theory" (arXiv Link)



S. Warren, L. M. Sager-Smith, and D. A. Mazziotti, Phys. Rev. B 106, 165107 (2022). "Quantum phase transitions in a model Hamiltonian exhibiting entangled simultaneous fermion-pair and exciton condensations" (arXiv Link)



L. E. McNamara, J.-N. Boyn, C. Melnychuk, S. W. Anferov, D. A. Mazziotti, R. D Schaller, and J. S Anderson, J. Am. Chem. Soc. 144, 16447-16455 (2022). "Bright, modular, and switchable near-infrared II emission from compact tetrathiafulvalene-based diradicaloid complexes"



A. W. Schlimgen, K. Head-Marsden, L. M. Sager-Smith, P. Narang, and D. A. Mazziotti, Phys. Rev. A 106, 022414 (2022). "Quantum state preparation and nonunitary evolution with diagonal operators" (arXiv Link)



S. Warren, L. M. Sager-Smith, and D. A. Mazziotti, Phys. Rev. A 106, 012434 (2022). "Quantum simulation of quantum phase transitions using the convex geometry of reduced density matrices" (arXiv Link)



S. E. Smart and D. A. Mazziotti, Phys. Rev. A 105, 062424 (2022). "Many-fermion simulation from the contracted quantum eigensolver without fermionic encoding of the wave function" (arXiv Link)



A. W. Schlimgen, K. Head-Marsden, L. M. Sager-Smith, P. Narang, and D. A. Mazziotti, arXiv 2207.07112 (2022). "Quantum Simulation of Open Quantum Systems Using Density-Matrix Purification"



A. O. Schouten, L. M. Sager-Smith, and D. A. Mazziotti, Phys. Rev. B 105, 245151 (2022). "Large cumulant eigenvalue as a signature of exciton condensation" (arXiv Link)



J.-N. Boyn, L. E. McNamara, J. S. Anderson, and D. A. Mazziotti, J. Phys. Chem. A 126, 3329-3337 (2022). "Interplay of Electronic and Geometric Structure Tunes Organic Biradical Character in Bimetallic Tetrathiafulvalene Tetrathiolate Complexes" (arXiv Link)



J.-N. Boyn and D. A. Mazziotti, J. Chem. Phys. 156, 194104 (2022). "Elucidating the molecular orbital dependence of the total electronic energy in multireference problems" (arXiv Link)



M. Czaikowski, A. McNeece, J.-N. Boyn, K. Jesse, S. Anferov, A. Filatov, D. A. Mazziotti, J. S. Anderson, J. Am. Chem. Soc. 156, 194104 (2022). "Generation and Aerobic Oxidative Catalysis of a Cu (II) Superoxo Complex Supported by a Redox-Active Ligand" (ChemRxiv Link)



S. E. Smart and D. A. Mazziotti, J. Chem. Theory Comput. 18, 5286-5296 (2022). "Accelerated Convergence of Contracted Quantum Eigensolvers through a Quasi-Second-Order, Locally Parameterized Optimization" (arXiv Link)



L. M. Sager, A. O. Schouten, and D. A. Mazziotti, J. Chem. Phys. 156, 154702 (2022). "Beginnings of exciton condensation in coronene analog of graphene double layer" (arXiv Link)



L. M. Sager and D. A. Mazziotti, Phys. Rev. B 105, L121105 (2022). "Entangled phase of simultaneous fermion and exciton condensations realized" (arXiv Link)



S. E. Smart, J.-N. Boyn, and D. A. Mazziotti, Phys. Rev. A 105, 022405 (2022). "Resolving correlated states of benzyne with an error-mitigated contracted quantum eigensolver" (arXiv Link)



L. M. Sager and D. A. Mazziotti, Phys. Rev. B 105, 035143 (2022). "Simultaneous fermion and exciton condensations from a model Hamiltonian" (arXiv Link)



Z. Hu, K. Head-Marsden, D. A. Mazziotti, P. Narang, and S. Kais Quantum 6, 726 (2022). "A general quantum algorithm for open quantum dynamics demonstrated with the Fenna-Matthews-Olson complex" (arXiv Link)



S. E. Smart, Z. Hu, S. Kais, and D. A. Mazziotti, Commun. Phys. 5, 28 (2022). "Relaxation of stationary states on a quantum computer yields a unique spectroscopic fingerprint of the computer's noise" (arXiv Link)



D. Gibney, J.-N. Boyn, and D. A. Mazziotti, J. Phys. Chem. Lett. 13, 1382-1388 (2022). "Density Functional Theory Transformed into a One-electron Reduced Density Matrix Functional Theory for the Capture of Static Correlation" (arXiv Link)



L. M. Sager and D. A. Mazziotti, Phys. Rev. Research 4, 013003 (2022). "Cooper-pair condensates with nonclassical long-range order on quantum devices" (arXiv Link)



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2021




A. W. Schlimgen, K. Head-Marsden, L. M. Sager, P. Narang, and D. A. Mazziotti, Phys. Rev. Lett. 127, 270503 (2021). "Quantum Simulation of Open Quantum Systems Using a Unitary Decomposition of Operators" (arXiv Link)



J.-N. Boyn, A. O. Lykhin, S. E. Smart, L. Gagliardi, and D. A. Mazziotti, J. Chem. Phys. 155, 244106 (2021). "Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation" (arXiv Link)



D. A. Mazziotti, S. E. Smart, and A. R. Mazziotti, New J. Phys. 23, 113037 (2021). "Quantum Simulation of Molecules without Fermionic Encoding of the Wave Function" (arXiv Link)



A. O. Schouten, L. M. Sager, and D. A. Mazziotti, J. Phys. Chem. Lett. 12, 9906-9911 (2021). "Exciton Condensation in Molecular-Scale van der Waals Stacks"



S. Ewing and D. A. Mazziotti, J. Chem. Phys. 154, 214106 (2021). "Correlation-driven phenomena in periodic molecular systems from variational two-electron reduced density matrix theory" (arXiv Link)



M. Sajjan, S. Hemmatiyan, and D. A. Mazziotti, J. Phys. Chem. A 125, 5448-5455 (2021). "Conductance Switching in an Organometallic Single-Electron Transistor Using Current-Constrained Reduced-Density Matrix Theory"



S. E. Smart and D. A. Mazziotti, Phys. Rev. Lett. 126 070504 (2021). "Quantum solver of contracted eigenvalue equations for scalable molecular simulations on quantum computing devices" (arXiv Link)



J.-N. Boyn and D. A. Mazziotti, J. Chem. Phys. 154 134103 (2021). "Accurate singlet-triplet gaps in biradicals via the spin averaged anti-Hermitian contracted Schrödinger equation" (arXiv Link)



S. E. Smart and D. A. Mazziotti, Phys. Rev. A 103, 012420 (2021). "Lowering Tomography Costs in Quantum Simulation with a Symmetry Projected Operator Basis" (arXiv Link)



K. Head-Marsden, S. Krastanov, D. A. Mazziotti and P. Narang, Phys. Rev. Research 3, 013182 (2021). "Capturing non-Markovian dynamics on near-term quantum computers" (arXiv Link)



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2020




D. Gibney, J.-N. Boyn, and D. A. Mazziotti, J. Phys. Chem. Lett. 12, 385-391 (2020). "Towards a resolution of the static correlation problem in density functional theory from semidefinite programming" (arXiv Link)



L. M. Sager, S. E. Smart and D. A. Mazziotti, Phys. Rev. Research 2, 043205 (2020). "Preparation of an exciton condensate of photons on a 53-qubit quantum computer" (arXiv Link)



D. A. Mazziotti, Phys. Rev. A 102, 052819 (2020). "Dual-cone variational calculation of the two-electron reduced density matrix"



D. A. Mazziotti, Phys. Rev. A 102, 030802 (2020). "Exact Two-body Expansion of the Many-particle Wave Function" (arXiv Link)



A. Kawamura, J. Xie, J.-N. Boyn, K. A. Jesse, A. J. McNeece, E. A. Hill, K. Collins, J. Valdez-Moreira, A. S. Filatov, J. Kurutz, D. A. Mazziotti, and J. S. Anderson, J. Am. Chem. Soc. 142, 17670-17680 (2020). "Reversible Switching of Organic Diradical Character via Iron-Based Spin-crossover"



A. E. Raeber and D. A. Mazziotti, Phys. Chem. Chem. Phys. 22, 23998-24003 (2020). "Non-equilibrium Steady State Conductivity in Cyclo [18] carbon and Its Boron Nitride Analogue"> (arXiv Link)



J. M. Montgomery, E. Alexander, and D. A. Mazziotti, J. Phys. Chem. A 124, 9562-9566 (2020). "Prediction of the Existence of LiCH, a Carbene-like Organometallic Molecule" (arXiv Link)



K. Head-Marsden and D. A. Mazziotti, J. Phys. Chem. A 124, 4848-4854 (2020). "Active space pair 2-electron reduced density matrix theory for strong correlation" (arXiv Link)



J.-N. Boyn, J. Xie, J. S. Anderson, and D. A. Mazziotti, J. Phys. Chem. Lett. 11, 4584-4590 (2020). "Entangled electrons drive a non-superexchange mechanism in a cobalt quinoid dimer complex" (arXiv Link)



S. E. Smart and D. A. Mazziotti, Phys. Rev. Research 2, 023048 (2020). "Efficient two-electron ansatz for benchmarking quantum chemistry on a quantum computer"



L. M. Sager, S. Safaei, and D. A. Mazziotti, Phys. Rev. B 101, 081107 (2020). "Potential coexistence of exciton and fermion-pair condensations"



J. Xie, J.-N. Boyn, A. S. Filatov, A. J. McNeece, D. A. Mazziotti, and J. S. Anderson, Chem. Sci. 11, 1066-1078 (2020). "Redox, transmetalation, and stacking properties of tetrathiafulvalene-2, 3, 6, 7-tetrathiolate bridged tin, nickel, and palladium compounds"



J. M. Montgomery and D. A. Mazziotti, J. Chem. Educ. 97, 3658-3666 (2020). "Maple's Quantum Chemistry Package in the Chemistry Classroom""arXiv"



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2019




O. Werba, A. Raeber, K. Head-Marsden, and D. A. Mazziotti, Phys. Chem. Chem. Phys. Advance Article (2019). "Signature of van der Waals interactions in the cumulant density matrix"



S. E. Smart and D. A. Mazziotti, Phys. Rev. A 100, 022517 (2019). "Quantum-classical hybrid algorithm using an error-mitigating N-representability condition to compute the Mott metal-insulator transition"



K. Head-Marsden and D. A. Mazziotti, J. Chem. Phys. 151, 034111 (2019). "Satisfying fermionic statistics in the modeling of non-Markovian dynamics with one-electron reduced density matrices"



A. E. Raeber and D. A. Mazziotti, Phys. Chem. Chem. Phys. 21, 12620-12624 (2019). "Current-constrained one-electron reduced density-matrix theory for non-equilibrium steady-state molecular conductivity"



S. Hemmatiyan and D. A. Mazziotti, J. Phys. Chem C 123, 4619-14624 (2019). "Unraveling the band gap trend in the narrowest graphene nanoribbons from the spin-adapted excited-spectra reduced density matrix method"



J. N. Boyn and D. A. Mazziotti, J. Chem. Phys. 150, 144102 (2019). "Sparse non-orthogonal wave function expansions from the extension of the generalized Pauli constraints to the two-electron reduced density matrix"



K. Head-Marsden and D. A. Mazziotti, Phys. Rev. A 99, 022109 (2019). "Ensemble of Lindblad's trajectories for non-Markovian dynamics"



S. E. Smart, D. I. Schuster, and D. A. Mazziotti, Commun. Phys. (Nature) 2, 11 (2019). "Experimental data from a quantum computer verifies the generalized Pauli exclusion principle"



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2018




S. Hemmatiyan, M. Sajjan, A. W. Schlimgen, and D. A. Mazziotti, J. Phys. Chem. Lett. 9, 5373-5378 (2018). "Excited-state spectra of strongly correlated molecules from a reduced-density-matrix approach"



A. W. Schlimgen and D. A. Mazziotti, J. Chem. Phys. 149, 164111 (2018). "Analytical gradients of variational reduced-density-matrix and wavefunction-based methods from an overlap-reweighted semidefinite program"



S. Safaei and D. A. Mazziotti, Phys. Rev. B 98, 045122 (2018). "Quantum signature of exciton condensation"



S. E. Smart, P. G. Scrape, L. J. Butler, and D. A. Mazziotti, J. Chem. Phys. 149, 024302 (2018). "Using reduced density matrix techniques to capture static and dynamic correlation in the energy landscape for the decomposition of the CH2CH2ONO radical and support a non-IRC pathway"



M. Sajjan, K. Head-Marsden, and D. A. Mazziotti, Phys. Rev. A 97, 062502 (2018). "Entangling and disentangling many-electron quantum systems with an electric field"



M. Sajjan and D. A. Mazziotti, Commun. Chem. (Nature) 1, 31 (2018). "Current-constrained density-matrix theory to calculate molecular conductivity with increased accuracy"



J. M. Montgomery and D. A. Mazziotti, J. Phys. Chem. A 122, 4988-4996 (2018). "Strong Electron Correlation in Nitrogenase Cofactor, FeMoco"



R. Chakraborty and D. A. Mazziotti, J. Chem. Phys. 148, 054106 (2018). "Sparsity of the wavefunction from the generalized Pauli exclusion principle"



C. C. Forgy, A. W. Schlimgen, and D. A. Mazziotti, Mol. Phys. 116, 1364-1368 (2018). "Effects of nitrogenous substituent groups on the benzene dication"



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2017




A.W. Schlimgen and D. A. Mazziotti, J. Phys. Chem. A 121, 9377-9384 (2017). "Static and Dynamic Electron Correlation in the Ligand Noninnocent Oxidation of Nickel Dithiolates"



E. P. Hoy, D. A. Mazziotti, and T Seideman, J. Chem. Phys. 147, 184110 (2017). "Development and Application of a 2-electron Reduced Density Matrix Approach to Electron Transport via Molecular Junctions"



K. Head-Marsden and D. A. Mazziotti, J. Chem. Phys. 147, 084101 (2017). "Pair 2-electron Reduced Density Matrix Theory Using Localized Orbitals"



A.J.S. Valentine and D. A. Mazziotti, Chem. Phys. Lett. 685, 300-304 (2017). "Analytical Nuclear Derivatives for the Parametric Two-electron Reduced Density Matrix Method"



R. Chakraborty and D. A. Mazziotti, J. Chem. Phys. 146, 184101 (2017). "Noise-assisted Energy Transfer from the Dilation of the Set of One-electron Reduced Density Matrices"



A. J. S. Valentine, D. V. Talapin, and D. A. Mazziotti, J. Phys. Chem. A 121, 3142–3147 (2017). "Orbitals, Occupation Numbers, and Band Structure of Short One-Dimensional Cadmium Telluride Polymers"



A. R. McIsaac and D. A. Mazziotti, Phys. Chem. Chem. Phys. 19, 4656-4660 (2017). "Ligand Non-innocence and Strong Correlation in Manganese Superoxide Dismutase Mimics"



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2016




D. A. Mazziotti, Phys. Rev. Lett. 117, 153001 (2016). "Enhanced constraints for accurate lower bounds on many-electron quantum energies from variational two-electron reduced density matrix theory"



D. A. Mazziotti, Phys. Rev. A 94, 032516 (2016). "Pure-N-representability conditions of two-fermion reduced density matrices"



C. W. Heaps and D. A. Mazziotti, J. Chem. Phys. 145, 064101 (2016). "Accurate non-adiabatic quantum dynamics from pseudospectral sampling of time-dependent Gaussian basis sets"



C. W. Heaps and D. A. Mazziotti, J. Chem. Phys. 144, 164108 (2016). "Pseudospectral Gaussian quantum dynamics: Efficient sampling of potential energy surfaces"



N. C. Rubin and D. A. Mazziotti, ArXiv. (2016). "Necessary N-representability constraints from time-reversal symmetry for periodic systems"



R. Chakraborty and D. A. Mazziotti, Int. J. Quantum Chem. 116, 784-790 (2016). "Role of the Generalized Pauli Constraints in the Quantum Chemistry of Excited States" (Invited Article in Special Issue: Excited States in Complex Systems)



A. W. Schlimgen, C. W. Heaps, and D. A. Mazziotti, J. Phys. Chem. Lett. 7, 627-631 (2016). "Entangled Electrons Foil Synthesis of Elusive Low-Valent Vanadium Oxo Complex"



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2015




A. E. Raeber and D. A. Mazziotti, Phys. Rev. A 92, 052502 (2015). "Large eigenvalue of the cumulant part of the two-electron reduced density matrix as a measure of off-diagonal long-range order"



E. J. Sturm and D. A. Mazziotti, Mol. Phys. 114, 335 (2015). "Highly accurate excited-state energies from direct computation of the 2-electron reduced density matrix by the anti-Hermitian contracted Schrödinger equation"



A. M. Sand and D. A. Mazziotti, J. Chem. Phys. 143, 134110 (2015). "Enhanced computational efficiency in the direct determination of the two-electron reduced density matrix from the anti-Hermitian contracted Schrödinger equation with application to ground and excited states of conjugated pi-systems"



E. P. Hoy and D. A. Mazziotti, J. Chem. Phys. 143, 064103 (2015). "Positive semidefinite tensor factorizations of the two-electron integral matrix for low-scaling ab initio electronic structure"



S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 92, 022512 (2015). "Semidefinite programming formulation of linear-scaling electronic structure theories"



R. Chakraborty and D. A. Mazziotti, Int. J. Quantum Chem. 115, 1305-1310 (2015). "Structure of the one-electron reduced density matrix from the generalized Pauli exclusion principle"



A. L. McManus, E. P. Hoy, and D. A. Mazziotti, Phys. Chem. Chem. Phys. 17, 12521-12529 (2015). "Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals"



N. C. Rubin and D. A. Mazziotti, J. Phys. Chem. C 119, 14706-14713 (2015). "Strong Electron Correlation in Materials from Pair-Interacting Model Hamiltonians"



K. Head-Marsden and D. A. Mazziotti, J. Chem. Phys. 142, 051102 (2015). "Communication: Satisfying fermionic statistics in the modeling of open time-dependent quantum systems with one-electron reduced density matrices"



R. Chakraborty and D. A. Mazziotti, Phys. Rev. A 91, 010101(R) (2015). "Sufficient condition for the openness of a many-electron quantum system from the violation of a generalized Pauli exclusion principle"



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2014




C. C. Forgy and D. A. Mazziotti, J. Chem. Phys. 141, 224111 (2014). "Relations between environmental noise and electronic coupling for optimal exciton transfer in one- and two-dimensional homogeneous and inhomogeneous quantum systems"



L. W. Bertels and D. A. Mazziotti, J. Chem. Phys. 141, 044305 (2014). "Accurate prediction of diradical chemistry from a single-reference density-matrix method: Model application to the bicyclobutane to gauche-1,3-butadiene isomerization"



A. M. Sand, C. Liu, A. J. Valentine, and D. A. Mazziotti, J. Phys. Chem. A 118, 6085-6091 (2014). "Modulating the Electronic Structure of Chromophores by Chemical Substituents for Efficient Energy Transfer: Application to Fluorone"



N. C. Rubin and D. A. Mazziotti, Theor. Chem. Acc. 133, 1492 (2014). "Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method"



R. Chakraborty and D. A. Mazziotti, Phys. Rev. A 89, 042505 (2014). "Generalized Pauli conditions on the spectra of one-electron reduced density matrices of atoms and molecules"



S. Veeraraghavan and D. A. Mazziotti, J. Chem. Phys. 140, 124106 (2014). "Global solutions of restricted open-shell Hartree-Fock theory from semidefinite programming with applications to strongly correlated quantum systems"



N. Skochdopole and D. A. Mazziotti, Adv. Chem. Phys. 154, 2989 (2014). "Functional subsystems and strong correlation in photosynthetic light harvesting"



S. Veeraraghavan and D. A. Mazziotti, Phys. Rev. A 89, 010502 (2014). "Global solutions of Hartree-Fock theory and their consequences for strongly correlated quantum systems"



G. Gidofalvi and D. A. Mazziotti, J. Phys. Chem. A 118, 495-502 (2014). "Molecule-optimized basis sets and Hamiltonians for accelerated electronic structure calculations of atoms and molecules"



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2013




J. T. Skolnik and D. A. Mazziotti, Phys. Rev. A 88, 032517 (2013). "Cumulant reduced density matrices as measures of statistical dependence and entanglement between electronic quantum domains with application to photosynthetic light harvesting"



J. J. Foley IV and D. A. Mazziotti, J.Phys. Chem. A 117, 6712 (2013). "Cage versus prism: electronic energies of the water hexamer"



N. Shenvi, H. van Aggelen, Y. Yang, W. Yang, C. Schwerdtfeger, and D. A. Mazziotti, J. Chem. Phys. 139, 054110 (2013). "The tensor hypercontracted parametric reduced density matrix algorithm: Coupled-cluster accuracy with O(r4) scaling"



E. P. Hoy, N. Shenvi, and D. A. Mazziotti, J. Chem. Phys. 139, 034105 (2013). "Comparison of low-rank tensor expansions for the acceleration of quantum chemistry computations"



A. M. Sand and D. A. Mazziotti, J. Chem. Phys. 138, 244102 (2013). "Effect of molecular-orbital rotations on ground-state energies in the parametric two-electron reduced density matrix method"



A. J. Valentine and D. A. Mazziotti, J. Phys. Chem. A 117, 9746–9752 (2013). "Theoretical Prediction of the Structures and Energies of Olympicene and its Isomers"



E. P. Hoy, C. A. Schwerdtfeger, and D. A. Mazziotti, J. Phys. Chem. A 117, 1817-1825 (2013). "Relative Energies and Geometries of the cis- and trans-HO3 Radicals from the Parametric 2-Electron Density Matrix Method"



A. M. Sand and D. A. Mazziotti, Comp. Theor. Chem. 1003, 44-49 (2013). "Parametric two-electron reduced-density-matrix method with application to diradical rectangular H4"



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2012




Christine A. Schwerdtfeger and D. A. Mazziotti, J. Chem. Phys. 137, 244103 (2012). "Low-rank spectral expansions of two electron excitations for the acceleration of quantum chemistry calculations"



D. Roca-Sanjuan, M. Lundberg, D. A. Mazziotti, and R. Lindh, J. Comp. Chem. 33, 2124-2126 (2012). Comment on "Density functional theory study of 1,2-dioxetanone decomposition in condensed phase"



D. A. Mazziotti, J. Chem. Phys. 137, 074117 (2012). "Effect of strong electron correlation on the efficiency of photosynthetic light harvesting"



C. A. Schwerdtfeger and D. A. Mazziotti, J. Chem. Phys. 137, 034107 (2012). "Treating molecules in arbitrary spin states using the parametric two-electron reduced-density-matrix method"



J. J. Foley IV and D. A. Mazziotti, Phys. Rev. A 86, 012512 (2012). "Measurement-driven reconstruction of many-particle quantum processes by semidefinite programming with application to photosynthetic light harvesting"



D. A. Mazziotti, Phys. Rev. Lett. 108, 263002 (2012). "Structure of Fermionic Density Matrices: Complete N-Representability Conditions"



D. A. Mazziotti, Phys. Rev. A 85, 023411 (2012). "Significant conditions for the two-electron reduced density matrix from the constructive solution of N representability"



S. Pabst, L. Greenman, D. A. Mazziotti, and R. Santra, Phys. Rev. A 85, 062507 (2012). "Impact of multichannel and multipole effects on the Cooper minimum in the high-order-harmonic spectrum of argon"



A. Sand, C. A. Schwerdtfeger, and D. A. Mazziotti, J. Chem. Phys. 136, 034112 (2012). "Strongly correlated barriers to rotation from parametric two-electron reduced-density-matrix methods in application to the isomerization of diazene"



E. P. Hoy, C. A. Schwerdtfeger, and D. A. Mazziotti, Mol. Phys. 110, 765 (2012). "Isoelectronic analogue of oxywater: a parametric two-electron reduced-density-matrix study of ammonia oxide"



J. W. Snyder Jr. and D. A. Mazziotti, Phys. Chem. Chem. Phys. 14, 1660 (2012). "Photoexcited tautomerization of vinyl alcohol to acetylaldehyde via a conical intersection from contracted Schrödinger theory"



D. A. Mazziotti, Chem. Rev. 112, 244 (2012). "Two-electron Reduced Density Matrix as the Basic Variable in Many-Electron Quantum Chemistry and Physics"



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2011




N. Skochdopole and D. A. Mazziotti, J. Phys. Chem. Lett. 2, 2989 (2011). "Functional Subsystems and Quantum Redundancy in Photosynthetic Light Harvesting"



K. Naftchi-Ardebili, N. W. Hau, and D. A. Mazziotti, Phys. Rev. A 84, 052506 (2011). "Rank Restriction for the Variational Calculation of Two-electron Reduced Density Matrices of Many-electron Atoms and Molecules"



J. W. Snyder Jr. and D. A. Mazziotti, J. Phys. Chem. A 115, 14120 (2011). "Conical Intersection of the Ground and First Excited States of Water: Energies and Reduced Density Matrices from the Anti-Hermitian Contracted Schrödinger Equation"



Solving the Schrödinger Equation: Has Everything Been Tried? Paul Popelier, Ed.; Imperial College Press: London, 2011. D. A. Mazziotti, Chapter 4, pp. 61-90. "Reduced-Density-Matrix Theory for Many-electron Correlation" (Hardcover Copy)



C. A. Schwerdtfeger and D. A. Mazziotti, J. Phys. Chem. A 115, 12011 (2011). "Populations of Carbonic Acid Isomers at 210 K from a Fast Two-Electron Reduced-Density Matrix Theory"



J. W. Snyder Jr. and D. A. Mazziotti, J. Chem. Phys. 135, 024107 (2011). "Photoexcited conversion of gauche-1,3-butadiene to bicyclobutane via a conical intersection: Energies and reduced density matrices from the anti-Hermitian contracted Schrödinger equation"



L. Greenman and D. A. Mazziotti, J. Chem. Phys. 134, 034111 (2011). "Balancing single- and multi-reference correlation in the chemiluminescent reaction of dioxetanone using the anti-Hermitian contracted Schrödinger equation"



K. Pelzer, L. Greenman, G. Gidofalvi, and D. A. Mazziotti, J. Phys. Chem. A 114, 583-588 (2011). "Strong correlation in acene sheets from the active-space variational two-electron reduced density matrix method: effects of symmetry and size"



C. A. Schwerdtfeger, A. Eugene DePrince III, and D. A. Mazziotti, J. Chem. Phys. 134, 174102 (2011). "Testing the parametric two-electron reduced-density-matrix method with improved functionals: Application to the conversion of hydrogen peroxide to oxywater"



D. A. Mazziotti, Phys. Rev. Lett. 106, 083001 (2011). "Large-scale semidefinite programming for many-electron quantum mechanics"



S. Pabst, L. Greenman, P. J. Ho, D. A. Mazziotti, and R. Santra, Phys. Rev. Lett. 106, 053003 (2011). "Decoherence in attosecond photoionization"



J. J. Foley IV, A. E. Rothman, and D. A. Mazziotti, J. Chem. Phys. 134, 034111 (2011). "Strongly correlated mechanisms of a photoexcited radical reaction from the anti-Hermitian contracted Schrödinger equation"



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2010




L. Greenman and D. A. Mazziotti, J. Chem. Phys. 133, 164110 (2010). "Strong electron correlation in the decomposition reaction of dioxetanone with implications for firefly bioluminescence"



J. J. Foley IV and D. A. Mazziotti, Mol. Phys. 108, 543 (2010). "Efficient geometry optimization by Hellmann–Feynman forces with the anti-Hermitian contracted Schrödinger equation"



A. E. DePrince III and D. A. Mazziotti, arXiv 1009.0047 "On the relationship between parametric two-electron reduced-density-matrix methods and the coupled electron pair approximation"



L. Greenman, P. J. Ho, S. Pabst, E. Kamarchik, D. A. Mazziotti, and R. Santra Phys. Rev. A 82, 023406 (2010). "Implementation of the time-dependent configuration interaction singles method for atomic strong-field processes"



A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 133, 034112 (2010). "Isomerization of nitrosomethane to formaldoxime: Energies, geometries, and frequencies from the parametric variational two-electron reduced-density-matrix method"



A. Sinitskiy, L. Greenman, and D. A. Mazziotti, J. Chem. Phys. 133, 014104 (2010). "Strong correlation in hydrogen chains and lattices using the variational two-electron reduced density matrix method"



D. A. Mazziotti, Phys. Rev. A 81, 062515 (2010). "Parametrization of the two-electron reduced density matrix for its direct calculation without the many-electron wave function: Generalizations and applications"



J. W. Snyder, A. E. Rothman, J. J. Foley, and D. A. Mazziotti, J. Chem. Phys. 132, 154109 (2010). "Conical intersections in triplet excited states of methylene from the anti-Hermitian contracted Schrödinger equation"



A. E. Rothman and D. A. Mazziotti, J. Chem. Phys. 132, 104112 (2010). "Nonequilibrium, steady-state electron transport with N-representable density matrices from the anti-Hermitian contracted Schrödinger equation"



A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 132, 034110 (2010). "Exploiting the spatial locality of electron correlation within the parametric two-electron reduced-density-matrix method"



L. Greenman and D. A. Mazziotti, J. Phys. Chem. A 114, 583-588 (2010). "Energy barriers of vinylidene carbene reactions from the anti-Hermitian contracted Schrödinger equation"



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2009




A. E. Rothman, J. J. Foley, and D. A. Mazziotti, Phys. Rev. A 80, 052508 (2009). "Open-shell energies and two-electron reduced density matrices from the anti-Hermitian contracted Schrödinger equation: A spin-coupled approach"



G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 80, 022507 (2009). "Direct calculation of excited-state electronic energies and two-electron reduced density matrices from the anti-Hermitian contracted Schrödinger equation"



C. A. Schwerdtfeger and D. A. Mazziotti, J. Chem. Phys. 130, 224102 (2009). "Convex-set description of quantum phase transitions in the transverse Ising model using reduced-density-matrix theory"



J. J. Foley IV, A. E. Rothman, and D. A. Mazziotti, J. Chem. Phys. 130, 184112 (2009). "Activation energies of sigmatropic shifts in propene and acetone enolate from the anti-Hermitian contracted Schrödinger equation"



L. Greenman and D. A. Mazziotti, J. Chem. Phys. 130, 184101 (2009). "Highly multireferenced arynes studied with large active spaces using two-electron reduced density matrices"



A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 130, 164109 (2009). "Open-shell molecular electronic states from the parametric two-electron reduced-density-matrix method"



E. Kamarchik and D. A. Mazziotti, Phys. Rev. A 79, 012502 (2009). "Coupled nuclear and electronic ground-state motion from variational reduced-density-matrix theory with applications to molecules with floppy or resonant hydrogens"



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2008




D. A. Mazziotti, Phys. Rev. Lett. 101, 253002 (2008). "Parametrization of the two-electron reduced density matrix for its direct calculation without the many-electron wave function"



D. A. Mazziotti, J. Phys. Chem. A 112, 13684 (2008). "Energy barriers in the conversion of bicyclobutane to gauche-1,3-Butadiene from the anti-Hermitian contracted Schrödinger equation"



A. E. DePrince III and D. A. Mazziotti, J. Phys. Chem. B 112, 16158 (2008). "Molecular geometries and harmonic frequencies from the parametric two-electron reduced density matrix method with application to the HCN-HNC isomerization"



G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 129, 134108 (2008). "Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the N-electron Hamiltonian"



A. E. Rothman and D. A. Mazziotti, Phys. Rev. A 78, 032510 (2008). "Variational reduced-density-matrix theory applied to the electronic structure of few-electron quantum dots"



A. E. DePrince III, E. Kamarchik, and D. A. Mazziotti, J. Chem. Phys. 128, 234103 (2008). "Parametric two-electron reduced-density-matrix method applied to computing molecular energies and properties at nonequilibrium geometries"



L. Greenman and D. A. Mazziotti, J. Chem. Phys. 128, 114109 (2008). "Electronic excited-state energies from a linear response theory based on the ground-state two-electron reduced density matrix"



A. E. Rothman and D. A. Mazziotti, Phys. Rev. A 77, 012507 (2008). "Geminal-based statistics for the energies of many-electron molecular systems"



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2007




G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 127, 244105 (2007). "Multireference self-consistent-field energies without the many-electron wave function through a variational low-rank two-electron reduced-density-matrix method"



E. Kamarchik and D. A. Mazziotti, Phys. Rev. Lett. 99, 243002 (2007). "Global energy minima of molecular clusters computed in polynomial time with semidefinite programming"



D. A. Mazziotti, J. Phys. Chem. A 111, 12635 (2007). "Determining the energy gap between the cis and trans isomers of HO3- using geometry optimization within the anti-Hermitian contracted Schrödinger and coupled cluster methods"



D. A. Mazziotti, Phys. Rev. A 76, 052502 (2007). "Multireference many-electron correlation energies from two-electron reduced density matrices computed by solving the anti-Hermitian contracted Schrödinger equation"



A. E. DePrince III and D. A. Mazziotti, Phys. Rev. A 76, 042501 (2007). "Parametric approach to variational two-electron reduced-density-matrix theory"



T. Juhasz, N. Shenvi, and D. A. Mazziotti, Chem. Phys. Lett. 445, 79 (2007). "Recursively generated linear constraints for variational two-particle reduced-density-matrix theory"



A. E. DePrince III and D. A. Mazziotti, J. Chem. Phys. 127, 104104 (2007). "Cumulant reconstruction of the three-electron reduced density matrix in the anti-Hermitian contracted Schrödinger equation"



K. B. Shakman and D. A. Mazziotti, J. Phys. Chem. A 111, 7223 (2007). "Assessing the efficacy of nonsteroidal anti-inflammatory drugs through the quantum computation of molecular ionization energies"



D. A. Mazziotti, Math. Model. and Num. Anal. 41, 249 (2007). "First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules"



D. A. Mazziotti, J. Chem. Phys. 126, 184101 (2007). "Two-electron reduced density matrices from the anti-Hermitian contracted Schrödinger equation: Enhanced energies and properties with larger basis sets"



Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules (Advances in Chemical Physics) ; D. A. Mazziotti, Ed.; Wiley: New York, 2007; Vol. 134. D. A. Mazziotti, p. 21. "Variational Two-Electron Reduced-Density-Matrix Theory" D. A. Mazziotti, p. 165. "Contracted Schrödinger Equation" D. A. Mazziotti, p. 331. "Anti-Hermitian Formulation of the Contracted Schrödinger Theory" (Hardcover Copy)



D. A. Mazziotti, Phys. Rev. A 75, 022505 (2007). "Anti-Hermitian part of the contracted Schrödinger equation for the direct calculation of two-electron reduced density matrices"



G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 126, 024105 (2007). "Molecular properties from variational reduced-density-matrix theory with three-particle N-representability conditions"



E. Kamarchik and D. A. Mazziotti, Phys. Rev. A 75, 013203 (2007). "Variational reduced-density-matrix method for ground-state nuclear motion"



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2006




T. Juhász and D. A. Mazziotti, J. Chem. Phys. 125, 174105 (2006). "The cumulant two-particle reduced density matrix as a measure of electron correlation and entanglement"



G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 125, 144102 (2006). "Computation of dipole, quadrupole, and octupole surfaces from the variational two-electron reduced density matrix method"



D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006) . "Anti-Hermitian Contracted Schrödinger Equation: Direct Determination of the Two-Electron Reduced Density Matrices of Many-Electron Molecules"



D. A. Mazziotti, Phys. Rev. A 74, 032501 (2006). "Variational reduced-density-matrix method using three-particle N-representability conditions with application to many-electron molecules"



G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 74, 012501 (2006). "Computation of quantum phase transitions by reduced-density-matrix mechanics"



J. R. Hammond and D. A. Mazziotti, Phys. Rev. A 73, 062505 (2006) "Variational reduced-density-matrix calculation of the one-dimensional Hubbard model"



J. D. Farnum, G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 124, 234103 (2006). "Modeling the influence of a laser pulse on the potential energy surface in optimal molecular control theory"



G. Gidofalvi and D. A. Mazziotti, J. Phys. Chem. A. 110, 5481 (2006). "Variational Reduced-Density-Matrix Theory Applied to the Potential Energy Surfaces of Carbon Monoxide in the Presence of Electric Fields"



D. A. Mazziotti, Acc. Chem. Res. 39; 207-215 (2006). "Quantum Chemistry without Wave Functions: Two-Electron Reduced Density Matrices"



J. R. Hammond and D. A. Mazziotti, Phys. Rev. A 73, 012509 (2006). "Variational reduced-density-matrix calculations on radicals: An alternative approach to open-shell ab initio quantum chemistry"



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2005




J. D. Farnum and D. A. Mazziotti, Chem. Phys. Lett. 416, 142 (2005). "Trigonometric mapping for the electric field strength in molecular optimal control theory"



G. Gidofalvi and D. A. Mazziotti, Phys. Rev. A 72, 052505 (2005). "Spin and symmetry adaptation of the variational two-electron reduced-density-matrix method"



D. A. Mazziotti, Phys. Rev. A 72, 032510 (2005). "Variational two-electron reduced density matrix theory for many-electron atoms and molecules: Implementation of the spin- and symmetry-adapted T2 condition through first-order semidefinite programming"



J. R. Hammond and D. A. Mazziotti, Phys. Rev. A 71, 062503 (2005). "Variational two-electron reduced-density-matrix theory: Partial 3-positivity conditions for N-representability"



G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 122, 194104 (2005). "Application of variational reduced-density-matrix theory to the potential energy surfaces of the nitrogen and carbon dimers"



T. Juhász and D. A. Mazziotti, J. Chem. Phys. 122, 124101 (2005). "Improved perturbative treatment of electronic energies from a minimal-norm approach to many-body perturbation theory"



G. Gidofalvi and D. A. Mazziotti, J. Chem. Phys. 122, 094107 (2005). "Application of variational reduced-density-matrix theory to organic molecules"



D. K. Jordan and D. A. Mazziotti, J. Chem. Phys. 122, 084114 (2005). "Comparison of two genres for linear scaling in density functional theory: Purification and density matrix minimization methods"



B. A. Rohrman and D. A. Mazziotti, J. Phys. Chem. B 109, 13392-13396 (2005). "Quantum Chemical Design of Hydroxyurea Derivatives for the Treatment of Sickle-Cell Anemia"



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2004




D. A. Mazziotti, J. Chem. Phys. 121, 10957 (2004). "First-order semidefinite programming for the direct determination of two-electron reduced density matrices with application to many-electron atoms and molecules"



D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004). "Realization of Quantum Chemistry without Wave Functions through First-Order Semidefinite Programming"



J. D. Farnum and D. A. Mazziotti, Chem. Phys. Lett. 400, 90 (2004). "Extraction of ionization energies from the ground-state two-particle reduced density matrix"



G. Gidofalvi and D. A. Mazziotti, Chem. Phys. Lett. 398, 434 (2004). "Variational reduced-density-matrix theory: strength of Hamiltonian-dependent positivity conditions"



G. Gidofalvi and David A. Mazziotti, Phys. Rev. A 69, 042511 (2004). "Boson correlation energies via variational minimization with the two-particle reduced density matrix: Exact N-representability conditions for harmonic interactions"



D. A. Mazziotti, Phys. Rev. A 69, 012507 (2004). "Exactness of wave functions from two-body exponential transformations in many-body quantum theory"



T. Juhász and D. A. Mazziotti, J. Chem. Phys. 121, 1201 (2004). "Perturbation theory corrections to the two-particle reduced density matrix variational method"



D. K. Jordan and D. A. Mazziotti, J. Chem. Phys. 120, 574 (2004). "Spectral differences in real-space electronic structure calculations"



J. D. Farnum and D. A. Mazziotti, J. Chem. Phys. 120, 5962 (2004). "Spectral difference Lanczos method for efficient time propagation in quantum control theory"



M. D. Benayoun, A. Lu and D. A. Mazziotti, Chem. Phys. Lett. 387, 485 (2004). "Invariance of the cumulant expansion under 1-particle unitary transformations in reduced density matrix theory"



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2003




D. A. Mazziotti, Phys. Rev. A 68, 052501 (2003). "Extraction of electronic excited states from the ground-state two-particle reduced density matrix"



D. A. Mazziotti, Phys. Rev. E 68, 066701 (2003). "Towards idempotent reduced density matrices via particle-hole duality: McWeeny's purification and beyond"



F. Yip, D. A. Mazziotti and H. Rabitz, J. Phys. Chem. A 107, 7264 (2003). "A Local-Time Algorithm for Achieving Quantum Control"



F. Yip, D. Mazziotti and H. Rabitz, J. Chem. Phys. 118, 8168 (2003). "A propagation toolkit to design quantum controls"



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2002




D. A. Mazziotti, Phys. Rev. A 66, 062503 (2002). "Solution of the 1,3-contracted Schrödinger equation through positivity conditions on the two-particle reduced density matrix"



D. A. Mazziotti, J. Chem. Phys. 116, 1239 (2002). "Variational method for solving the contracted Schrödinger equation through a projection of the N-particle power method onto the two-particle space"



D. A. Mazziotti, Phys. Rev. E 65, 026704 (2002). "Purification of correlated reduced density matrices"



D. A. Mazziotti, J. Chem. Phys. 117, 2455 (2002). "Spectral difference methods for solving the differential equations of chemical physics"



D. A. Mazziotti, Phys. Rev. A 65, 062511 (2002). "Variational minimization of atomic and molecular ground-state energies via the two-particle reduced density matrix"



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2001




D. A. Mazziotti and R. M. Erdahl, Phys. Rev. A 63, 042113 (2001)."Uncertainty relations and reduced density matrices: Mapping many-body quantum mechanics onto four particles"



D. A. Mazziotti, Chem. Phys. Lett. 338, 323 (2001). "Energy functional of the one-particle reduced density matrix: a geminal approach"



D. A. Mazziotti, J. Chem. Phys. 115, 8305 (2001). "Linear scaling and the 1,2-contracted Schrödinger equation"



D. A. Mazziotti, J. Chem. Phys. 115, 6794 (2001). "Comment on 'High order finite difference algorithms for solving the Schrödinger equation in molecular dynamics' [J. Chem. Phys. 111, 10827 (1999)]"



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2000




D. A. Mazziotti, in Many-electron Densities and Reduced Density Matrices, edited by J. Cioslowski (Kluwer, Boston, 2000)."Cumulants and the Contracted Schrödinger Equation" (Hardcover Copy)



D. A. Mazziotti, J. Chem. Phys. 112, 10125-10130 (2000). "Geminal functional theory: A synthesis of density and density matrix methods"



D. A. Mazziotti and D. R. Herschbach, Phys. Rev. A 62, 043603 (2000). "Boson correlation energies and density matrices from reduced Hamiltonian interpolation"



D. A. Mazziotti, Chem. Phys. Lett. 326, 212 (2000). "Complete reconstruction of reduced density matrices"



D. A. Mazziotti and H. A. Rabitz, J. Phys. Chem. A 104, 9770 (2000). "Determining Quantum Molecular Potentials from Spectroscopic Energy Levels Using Parametric Equations of Motion"



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1999




D. A. Mazziotti, Chem. Phys. Lett. 299, 473 (1999). "Spectral difference methods for solving differential equations"



D. A. Mazziotti and D. R. Herschbach, Phys. Rev. Lett. 83, 5185-5189 (1999). "Boson Correlation Energies from Reduced Hamiltonian Interpolation"



D. A. Mazziotti, Phys. Rev. A 60, 4396–4408 (1999). "Comparison of contracted Schrödinger and coupled-cluster theories"



D. A. Mazziotti, Phys. Rev. A 60, 3618–3626 (1999). "Pursuit of N-representability for the contracted Schrödinger equation through density-matrix reconstruction"



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1998




D. A. Mazziotti, Int. J. of Quant. Chem. 70, 557 (1998). "3,5-contracted Schrödinger equation: Determining quantum energies and reduced density matrices without wave functions"



D. A. Mazziotti, Phys. Rev. A 57, 4219–4234 (1998). "Contracted Schrödinger equation: Determining quantum energies and two-particle density matrices without wave functions"



D. A. Mazziotti, Chem. Phys. Lett. 289, 419 (1998)."Approximate solution for electron correlation through the use of Schwinger probes"



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