Quantum Algorithms for Quantum Chemistry and Quantum Materials Science

Cites (291)

Items 201–291 of 291

1. The ground state tunneling splitting of malonaldehyde: Accurate full dimensional quantum dynamics calculations
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2. Superfast encodings for fermionic quantum simulation
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3. Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics
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4. Sequential generation of matrix-product states in cavity QED
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5. Theoretical studies of the tunneling splitting of malonaldehyde using the multiconfiguration time-dependent Hartree approach
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6. The Hidden Subgroup Problem and Eigenvalue Estimation on a Quantum Computer
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7. The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
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8. Nearly Optimal Measurement Scheduling for Partial Tomography of Quantum States
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9. Measurement reduction in variational quantum algorithms
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10. A Model of the Oxygen-Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations
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11. Interfacial Structure and Electric Field Probed by in Situ Electrochemical Vibrational Stark Effect Spectroscopy and Computational Modeling
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12. On the difference between variational and unitary coupled cluster theories
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13. Quantum Deconstruction of the Infrared Spectrum of CH 5 +
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14. Electronically non-adiabatic influences in surface chemistry and dynamics
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15. Quantum Chemical Modeling of the Photoinduced Activity of Multichromophoric Biosystems
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16. Fermion-to-qubit mappings with varying resource requirements for quantum simulation
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17. Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations
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18. Sign-Problem-Free Fermionic Quantum Monte Carlo: Developments and Applications
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19. Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians
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20. Intramolecular proton transfer in malonaldehyde: Accurate multilayer multi-configurational time-dependent Hartree calculations
    Thorsten Hammer, Uwe Manthe · 2011 · The Journal of Chemical Physics
21. Quantum Algorithm for Spectral Measurement with a Lower Gate Count
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22. Digital quantum simulation of molecular vibrations
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23. Quantum lattice-gas model for the many-particle Schrödinger equation in d dimensions
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24. Quantum simulation of chemistry with sublinear scaling in basis size
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25. Digital-analog quantum computation
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26. Strongly Correlated Electron Materials: Dynamical Mean-Field Theory and Electronic Structure
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27. A Theoretical Study of the Excited States of Chlorophyll a and Pheophytin a
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28. Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum
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29. Proton-Coupled Electron Transfer in a Model for Tyrosine Oxidation in Photosystem II
    Claudio Carra, Nedialka Iordanova, Sharon Hammes‐Schiffer · 2003 · Journal of the American Chemical Society
30. Digital-analog quantum simulations with superconducting circuits
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31. CH 5 + : The Cheshire Cat Smiles
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32. Quantum Chemistry Meets Spectroscopy for Astrochemistry: Increasing Complexity toward Prebiotic Molecules
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33. Activating plasmonic chemistry
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34. Operator locality in the quantum simulation of fermionic models
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35. Adiabatic state preparation study of methylene
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36. Complexity of Quantum Impurity Problems
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37. Excited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes
    Weifeng Hu, Garnet Kin‐Lic Chan · 2015 · Journal of Chemical Theory and Computation
38. Exponentially more precise quantum simulation of fermions in the configuration interaction representation
    Ryan Babbush, Dominic William Berry, Yuval R. Sanders, Ian Kivlichan, Artur Scherer, Annie Y. Wei, Peter J. Love, Alán Aspuru‐Guzik · 2017 · Quantum Science and Technology
39. Bounding the costs of quantum simulation of many-body physics in real space
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40. Precise measurement of quantum observables with neural-network estimators
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41. Quantum simulation of electronic structure with a transcorrelated Hamiltonian: improved accuracy with a smaller footprint on the quantum computer
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42. Revising the measurement process in the variational quantum eigensolver: is it possible to reduce the number of separately measured operators?
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43. Bilayer Graphene’s Wicked, Twisted Road
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44. Fermions without Fermion Fields
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45. Protonation and Reduction of the FeMo Cluster in Nitrogenase Studied by Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations
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46. Spectroscopy of Photoreactive Systems: Implications for Atmospheric Chemistry
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47. The ground state tunneling splitting and the zero point energy of malonaldehyde: A quantum Monte Carlo determination
    Alexandra Viel, Mauricio Domingues Coutinho-Neto, Uwe Manthe · 2007 · The Journal of Chemical Physics
48. Quantum Algorithm for Calculating Molecular Vibronic Spectra
    Nicolas P. D. Sawaya, Joonsuk Huh · 2019 · The Journal of Physical Chemistry Letters
49. Quantum Algorithm for Simulating Real Time Evolution of Lattice Hamiltonians
    Jeongwan Haah, Matthew B. Hastings, Robin Kothari, Guang Hao Low · 2018 · Annual Symposium on Foundations of Computer Science
50. Product spectrum ansatz and the simplicity of thermal states
    Martyn, John, Swingle, Brian · 2019 · Physical Review A
51. Quantum Dynamics of Chemical Reactions
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52. Ultrafast Photoinduced Interfacial Proton Coupled Electron Transfer from CdSe Quantum Dots to 4,4′-Bipyridine
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53. Optimizing qubit resources for quantum chemistry simulations in second quantization on a quantum computer
    Nikolaj Moll, Andreas Fuhrer, Peter Staar, Ivano Tavernelli · 2016 · Journal of Physics A Mathematical and Theoretical
54. The internal coordinate path Hamiltonian; application to methanol and malonaldehyde
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55. Majorana Loop Stabilizer Codes for Error Mitigation in Fermionic Quantum Simulations
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56. Quantum codes for quantum simulation of fermions on a square lattice of qubits
    Mark Steudtner, Stephanie Wehner · 2019 · Physical Review A
57. Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands
    Ting Wang, Gary W. Brudvig, Víctor S. Batista · 2010 · Journal of Chemical Theory and Computation
58. Hamiltonian quantum cellular automata in one dimension
    Daniel Nagaj, Paweł Wocjan · 2008 · Physical Review A
59. Quantum simulations of physics problems
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60. An Improved Implementation Approach for Quantum Phase Estimation on Quantum Computers
    Hamed Mohammadbagherpoor, Young-Hyun Oh, Patrick Dreher, Anand Singh, Xianqing Yu, Andy Rindos · 2019 · IEEE International Conference on Rebooting Computing (ICRC)
61. Few-qubit quantum-classical simulation of strongly correlated lattice fermions
    Juha M Kreula, Laura García-Álvarez, Lucas Lamata, Stephen R Clark, E. Solano, Dieter Jaksch · 2016 · EPJ Quantum Technology
62. Preparing Projected Entangled Pair States on a Quantum Computer
    Martin Schwarz, Kristan Temme, Frank Verstraete · 2012 · Physical Review Letters
63. Molecular electronic spin qubits from a spin-frustrated trinuclear copper complex
    Benjamin Kintzel, Michael Böhme, Junjie Liu · 2018 · Chemical Communications
64. Digital-analog quantum algorithm for the quantum Fourier transform
    Ana Martin, Lucas Lamata, E. Solano, Mikel Sanz · 2020 · Physical Review Research
65. Classical, Thermostated Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H 7 O 3 + and H 9 O 4 + (Eigen) and Comparison with Experiment
    Qi Yu, Joel M. Bowman · 2019 · The Journal of Physical Chemistry A
66. CH5+: Symmetry and the Entangled Rovibrational Quantum States of a Fluxional Molecule
    Robert Wodraszka, Uwe Manthe · 2015 · The Journal of Physical Chemistry Letters
67. Calculated rotation-bending energy levels of CH5+ and a comparison with experiment
    Xiaogang Wang, Tucker Carrington · 2016 · The Journal of Chemical Physics
68. Low-cost quantum circuits for classically intractable instances of the Hamiltonian dynamics simulation problem
    Yunseong Nam, Dmitri A Maslov · 2019 · npj Quantum Information
69. Sliced Basis Density Matrix Renormalization Group for Electronic Structure
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70. Taming CH 5 + , the “enfant terrible” of chemical structures
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71. Computing with a full memory
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72. Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II
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73. Reversible Pebbling Game for Quantum Memory Management
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74. SLATER DECOMPOSITION OF LAUGHLIN STATES
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75. Hamiltonian simulation with nearly optimal dependence on spectral norm
    Guang Hao Low · 2019 · ACM Symposium on Theory of Computing (STOC)
76. Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron–Sulfur Dimers
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77. Time Versus Frequency Space Techniques
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78. Hybrid grid/basis set discretizations of the Schrödinger equation
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79. Multisliced gausslet basis sets for electronic structure
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80. Numeric kinetic energy operators for molecules in polyspherical coordinates
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81. Proton transfer dynamics in the first excited singlet state of malonaldehyde
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82. Algebraic approach to the study of zero modes of Haldane pseudopotentials
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83. Resource estimate for quantum many-body ground-state preparation on a quantum computer
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84. Quantum Dynamics of Chemical Reactions
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85. Minimal effective Gibbs ansatz: A simple protocol for extracting an accurate thermal representation for quantum simulation
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86. Electrochemical Reduction of Aqueous Imidazolium on Pt(111) by Proton Coupled Electron Transfer
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87. A Variable Neighbourhood Descent Heuristic for Conformational Search Using a Quantum Annealer
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88. Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field
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89. Magnetic Signatures of Hydroxyl‐ and Water‐Terminated Neutral and Tetra‐Anionic Mn12‐Acetate
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90. A multiferroic molecular magnetic qubit
    Alexander I. Johnson, Fhokrul Islam, C. M. Canali · 2019 · The Journal of Chemical Physics
91. Unified Fock space representation of fractional quantum Hall states
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