Publications

preprints

  1. Reducing measurement costs by recycling the Hessian in adaptive variational quantum algorithms
    Mafalda Ramôa, Luis Paulo Santos, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
    Preprint, (2024): preprint

  2. How to really measure operator gradients in ADAPT-VQE
    Panagiotis G. Anastasiou, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
    Preprint, (2023): preprint

  3. TETRIS-ADAPT-VQE: An adaptive algorithm that yields shallower, denser circuit ansätze
    Panagiotis G. Anastasiou, Yanzhu Chen, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
    Preprint, (2022): preprint

  4. Scaling adaptive quantum simulation algorithms via operator pool tiling
    John S. Van Dyke, Karunya Shirali, George S. Barron, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
    Preprint, (2022): preprint

  5. How Much Entanglement Do Quantum Optimization Algorithms Require?
    Yanzhu Chen, Linghua Zhu, Chenxu Liu, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
    Preprint, (2022): preprint

  6. Adaptive variational algorithms for quantum Gibbs state preparation
    Ada Warren, Linghua Zhu, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
    Preprint, (2022): preprint

  7. published

  8. Generalization of the tensor product selected CI method for molecular excited states
    Nicole M. Braunscheidel, Vibin Abraham, Nicholas J. Mayhall
    J. Phys. Chem. A, ``Krishnan Raghavachari Festschrift '' (2023): article | preprint

  9. Quantum simulation of molecular response properties
    Ashutosh Kumar, Ayush Asthana, Vibin Abraham, T. Daniel Crawford, Nicholas J. Mayhall, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A. Dub
    Journal of Chemical Theory and Computation 19, 9136 (2023): article | preprint

  10. Leakage Reduces Device Coherence Demands for Pulse-Level Molecular Simulation
    Ayush Asthana, Chenxu Liu, Oinam Romesh Meitei, Sophia E. Economou, Edwin Barnes, Nicholas J. Mayhall
    Physical Review Applied, 19, 064071 (2023): article | preprint

  11. Avoiding symmetry roadblocks and minimizing the measurement overhead of adaptive variational quantum eigensolvers
    V. O. Shkolnikov, Nicholas J. Mayhall, Sophia E. Economou, Edwin Barnes
    Quantum 7, 1040 (2023): article | preprint

  12. Adaptive, problem-tailored variational quantum eigensolver mitigates rough parameter landscapes and barren plateaus
    Harper R. Grimsley, George S. Barron, Edwin Barnes, Sophia E. Economou, Nicholas J. Mayhall
    npj Quantum Information, 19 (2023): article | preprint

  13. Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
    Ayush Asthana, Ashutosh Kumar, Vibin Abraham, Harper Grimsley, Yu Zhang, Lukasz Cincio, Sergei Tretiak, Pavel A. Dub, Sophia E. Economou, Edwin Barnes, Nicholas J. Mayhall
    Chemical Science, (2023): article | preprint

  14. New Local Explorations of the Unitary Coupled Cluster Energy Landscape
    Harper R. Grimsley and Nicholas J. Mayhall
    Journal of Chemical Theory and Computation 18, 7350–7358 (2022): article | preprint

  15. Symmetry breaking slows convergence of the ADAPT Variational Quantum Eigensolver
    Luke W. Bertels, Harper R. Grimsley, Sophia E. Economou, Edwin Barnes, Nicholas J. Mayhall
    Journal of Chemical Theory and Computation 18, 6656 (2022): article | preprint

  16. ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking
    Vikrant Tripathy, Nicholas J. Mayhall, and Krishnan Raghavachari
    Journal of Chemical Theory and Computation 18, 6052–6064 (2022): article

  17. Adaptive quantum approximate optimization algorithm for solving combinatorial problems on a quantum computer
    Linghua Zhu, Ho Lun Tang, George S. Barron, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
    Phys. Rev. Research, 4, 033029 (2022): article | preprint

  18. Coupled electron pair-type approximations for tensor product state wavefunctions
    Vibin Abraham and Nicholas J. Mayhall
    Journal of Chemical Theory and Computation 18, 4856 (2022): article | preprint

  19. Preparing Bethe Ansatz Eigenstates on a Quantum Computer
    John S. Van Dyke, George S. Barron, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
    PRX Quantum, 2, 040329 (2021): article | preprint

  20. Gate-free state preparation for fast variational quantum eigensolver simulations
    Oinam Romesh Meitei*, Bryan T. Gard*, George S. Barron, David P. Pappas, Sophia E. Economou, Edwin Barnes, Nicholas J. Mayhall
    npj Quantum Information, 7, 155 (2021): article | preprint *Co-first authors

  21. Revealing the Contest between Triplet–Triplet Exchange and Triplet-Triplet Energy Transfer Coupling in Correlated Triplet Pair States in Singlet Fission
    Vibin Abraham and Nicholas J. Mayhall
    Journal of Physical Chemistry Letters, 12, 10505-10514 (2021): article | preprint

  22. Preserving Symmetries for Variational Quantum Eigensolvers in the Presence of Noise
    George S. Barron, Bryan T. Gard, Orien J. Altman, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
    Phys. Rev. Applied 16, 034003, (2021): article | preprint

  23. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
    E. Epifanovsky, et al.
    J. Chem. Phys., 155, 084801 (2021): article

  24. Cluster many-body expansion: a many-body expansion of the electron correlation energy about a cluster mean-field reference
    Vibin Abraham and Nicholas J. Mayhall
    J. Chem. Phys., 155, 054101 (2021): article | preprint | Invited article | Editor's Pick

  25. qubit-ADAPT-VQE: An adaptive algorithm for constructing hardware-efficient ansatze on a quantum processor
    Ho Lun Tang, V. O. Shkolnikov, George S. Barron, Harper R. Grimsley, Nicholas J. Mayhall, Edwin Barnes, Sophia E. Economou
    PRX Quantum , 2, 020310 (2021): article | preprint

  26. Spin-flip pair-density functional theory: A practical approach to treat static and dynamical correlations in large molecules
    Oinam Romesh Meitei and Nicholas J. Mayhall
    Journal of Chemical Theory and Computation, 17, 2906–2916 (2021): article | preprint

  27. Selected Configuration Interaction in a Basis of Cluster State Tensor Products
    Vibin Abraham and Nicholas J. Mayhall
    Journal of Chemical Theory and Computation, 16, 6098-6113 (2020): article | preprint

  28. Spin-Orbit Matrix Elements for a Combined Spin-Flip and IP/EA Approach
    Oinam Meitei, Shannon Houck, Nicholas J. Mayhall
    Journal of Chemical Theory and Computation, 16, 3597-3606 (2020): article | preprint

  29. Efficient Symmetry-Preserving State Preparation Circuits for the Variational Quantum Eigensolver Algorithm
    Bryan T. Gard, Linghua Zhu, George S. Barron, N. J. Mayhall, Sophia E. Economou, Edwin Barnes
    npj Quantum Inf, 6, 10 (2020): article | preprint

  30. Is the Trotterized UCCSD Ansatz chemically well-defined?
    Harper R. Grimsley, Daniel Claudino, Edwin Barnes, Sophia E. Economou, and N. J. Mayhall
    Journal of Chemical Theory and Computation, 16, 1-6 (2020): article | preprint

  31. Simple and efficient truncation of virtual spaces in embedded wave functions via concentric localization
    Daniel Claudino, N. J. Mayhall
    Journal of Chemical Theory and Computation, 15, 6085-6096 (2019): article | preprint

  32. Multireference Ab Initio Studies of Magnetic Properties of Terbium-Based Single-Molecule Magnets
    Ryan Pederson, Aleksander L. Wysocki, N. J. Mayhall, Kyungwha Park
    Journal of Physical Chemistry A, 123, 6996-7006 (2019): article | preprint

  33. An adaptive variational algorithm for exact molecular simulations on a quantum computer
    Harper R. Grimsley, Sophia E. Economou, Edwin Barnes, N. J. Mayhall
    Nature Communications, 10, 3007, (2019): article | preprint

  34. A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems
    Shannon E. Houck, N. J. Mayhall
    Journal of Chemical Theory and Computation, 15, 2278-2290 (2019): article | preprint

  35. Automatic Partition of Orbital Spaces Based on Singular Value Decomposition in the Context of Embedding Theories
    Daniel Claudino, N. J. Mayhall
    Journal of Chemical Theory and Computation, 15, 1053-1064 (2019): article | preprint

  36. Negative exchange interactions in coupled few-electron quantum dots
    Kuangyin Deng, F. A. Calderon-Vargas, N. J. Mayhall, Edwin Barnes
    Physical Reviews B, 97, 245301 (2018): article | preprint

  37. A Simple Rule to Predict Boundedness of Multi-Exciton States in Covalently-linked Singlet Fission Dimers
    Vibin Abraham and N. J. Mayhall
    Journal of Physical Chemistry Letters, 8, 5472-5478, (2017): article

  38. Using higher-order singular value decomposition to define weakly coupled and strongly correlated cluster states: the n-body Tucker approximation
    N. J. Mayhall
    Journal of Chemical Theory and Computation, 13, 4818-4828, (2017): article

  39. From model Hamiltonians to ab initio Hamiltonians and back again: Using single excitation quantum chemistry methods to find multiexciton states in singlet fission materials
    N. J. Mayhall
    Journal of Chemical Theory and Computation, 12, 4263-4273, (2016): article

  40. prior to Virginia Tech

  41. Computational Quantum Chemistry For Multiple Site Heisenberg Spin Couplings Made Simple: Still Only One Spin Flip Required
    N. J. Mayhall and M. Head-Gordon
    Journal of Physical Chemistry Letters, 6, 1982-1988, (2015)

  42. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
    Y. Shao, et al.
    Molecular Physics, 113, 184-215, (2014)

  43. Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required
    N. J. Mayhall and M. Head-Gordon
    Journal of Chemical Physics, 141, 134111, (2014)

  44. Spin-Flip Non-Orthogonal Configuration Interaction: A variational and almost black-box method for describing strong correlation
    N. J. Mayhall, P. Horn, E. J. Sundstrom, and M. Head-Gordon
    Physical Chemistry Chemical Physics, 16, 22694-22705, (2014)

  45. Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation
    N. J. Mayhall and M. Head-Gordon
    Journal of Chemical Physics, 141, 044112, (2014)

  46. A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations
    N. J. Mayhall, M. Goldey, and M. Head-Gordon
    Journal of Chemical Theory and Computation, 10, 589-599, (2014)

  47. On the Formation of Silacyclopropenylidene (c-SiC2H2) and its Role in the Organosilicon Chemistry in the Interstellar Medium
    D. S. N. Parker, A. V. Wilson, R. I. Kaiser, N. J. Mayhall, M. Head-Gordon, and A. G. G. M. Tielens
    Astrophysical Journal, 770, 33, (2013)

  48. A Composite Energy Treatment for Sterically Hindered Cluster Models for the Si(100) Surface
    B. C. Gamoke, N. J. Mayhall, and K. Raghavachari
    Journal of Chemical Theory and Computation, 8, 5132-5136, (2012)

  49. Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent Molecules
    N. J. Mayhall and K. Raghavachari
    Journal of Chemical Theory and Computation, 8, 2669-2675, (2012)

  50. Modeling Nonperiodic Adsorption on Periodic Surfaces: A Composite Energy Approach for Low-Coverage Limits
    B. C. Gamoke, N. J. Mayhall, and K. Raghavachari
    Journal of Physical Chemistry C, 116, 12048-12054, (2012)

  51. Properties of metal oxide clusters in non-traditional oxidation states
    J. E. Mann, N. J. Mayhall, and C. C. Jarrold
    Chemical Physics Letters, 525-526, 1-12, (2012)

  52. Molecules-in-Molecules: A Hybrid-Energy Fragmentation Approach for Accurate Calculations on Large Molecules and Materials
    N. J. Mayhall and K. Raghavachari
    Journal of Chemical Theory and Computation, 7, 1336-1343, (2011)

  53. Molybdenum Oxides vs. Molybdenum Sulfides: Geometric and Electronic Structures of Mo3Xy (X=O, S and y=6, 9) Clusters
    N. J. Mayhall, E. L. Becher, A. Chowdhury, K. Raghavachari
    Journal of Physical Chemistry A, 115, 2291-2296, (2011)

  54. Charge transfer across ONIOM QM:QM boundaries: The impact of model system preparation
    N. J. Mayhall and K. Raghavachari
    Journal of Chemical Theory and Computation, 6, 3131-3136 (2010)

  55. A Proton Hop Paves the Way for Hydroxyl Migration: Theoretical Elucidation of Fluxionality in Transition Metal Oxide Clusters
    R. Ramabhadran, N. J. Mayhall, K. Raghavachari
    Journal of Physical Chemistry Letters, 1, 3066-3071 (2010)

  56. Multiple solutions to the single-reference CCSD equations for NiH
    N. J. Mayhall, K. Raghavachari
    Journal of Chemical Theory and Computation, 6, 2714 (2010)

  57. ONIOM-based QM:QM electronic embedding method using Lowdin atomic charges: Energies and analytic gradients
    N. J. Mayhall, K. Raghavachari, H. P. Hratchian
    Journal of Chemical Physics, 132, 114107 (2010)

  58. Termination of the W2Oy- + H2O/D2O → W2Oy+1-+H2/D2 sequential oxidation reaction: An exploration of kinetic versus thermodynamic effects
    D. W. Rothgeb, E. Hossain, N. J. Mayhall, K. Raghavachari, C. C. Jarrold
    Journal of Chemical Physics, 131, 144306 (2009)

  59. Water Reactivity with Tungsten Oxides: H2 Production and Kinetic Traps
    N. J. Mayhall, D. W. Rothgeb, E. Hossain, C. C. Jarrold, K. Raghavachari
    Journal of Chemical Physics, 131, 144302 (2009)

  60. Electronic structures of MoWOy- and MoWOy determined by anion photoelectron spectroscopy and DFT calculations
    N. J. Mayhall, D. W. Rothgeb, E. Hossain, K. Raghavachari, C. C. Jarrold
    Journal of Chemical Physics, 130, 124313 (2009)

  61. Investigation of G4 Theory for Transition Metal Thermochemistry
    N. J. Mayhall, K. Raghavachari, P. C. Redfern, L. A. Curtiss
    Journal of Physical Chemistry A, 113 5170-5175 (2009)

  62. Unusual products observed in gas-phase WxOy- + H2O and D2O reactions
    D. W. Rothgeb, E. Hossain, A. T. Kuo, J. L. Troyer, C. C. Jarrold, N. J. Mayhall, K. Raghavachari
    Journal of Chemical Physics, 130, 124314 (2009)

  63. Toward accurate thermochemical models for transition metals: G3Large basis sets for atoms Sc-Zn
    N. J. Mayhall, K. Raghavachari, P. C. Redfern, L. A. Curtiss, V. Rassolov
    Journal of Chemical Physics, 128, 144122 (2008)

  64. Two Methanes are Better than One: A Density Functional Theory Study of the Reactions of Mo2Oy- (y = 2-5) with Methane
    N. J. Mayhall, K. Raghavachari
    Journal of Physical Chemistry A, 111, 8211-8217 (2007)