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Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers.
Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution
Motta, M. et al · 1901
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Subspace Variational Quantum Simulator (2019)
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Fermion excited states in one-dimensional molecular aggregates with site disorder: Nonlinear optical response
Spano, F. C · 1991
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Bithiophene at 133 K
Pelletier, M. & Brisse, F · 1994
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Principles of Nonlinear Optical Spectroscopy (Oxford, New York, 1995)
Mukamel, S · 1995
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Universal Quantum Simulators
Lloyd, S · 1996
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Multiple Exciton Effects in Molecular Aggregates: Application to a Photosynthetic Antenna Complex
Renger, T. & May, V · 1997
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Microscopic Theory of Exciton Annihilation: Application to the LH2 Antenna System
Brüggemann, B., Herek, J. L., Sundström, V., Pullerits, T. & May, V · 2001
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Simulated Quantum Computation of Molecular Energies
Aspuru-Guzik, A · 2005
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Conical intersections and double excitations in time-dependent density functional theory
Levine, B. G., Ko, C., Quenneville, J. & Martínez, T. J · 2006
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Scalable algorithms for molecular dynamics simulations on commodity clusters
Bowers, K. J. et al · 2006
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Efficient quantum algorithms for simulating sparse hamiltonians
Berry, D. W., Ahokas, G., Cleve, R. & Sanders, B. C · 2007
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Environment-assisted quantum walks in photosynthetic energy transfer
Mohseni, M., Rebentrost, P., Lloyd, S. & Aspuru-Guzik, A · 2008
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Thiophene-Based Materials for Electroluminescent Applications , vol. 2 (John Wiley & Sons, Ltd, Chichester, UK, 2009)
Perepichka, I. F., Perepichka, D. F. & Meng, H · 2009
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Environment-assisted quantum transport
Rebentrost, P., Mohseni, M., Kassal, I., Lloyd, S. & Aspuru-Guzik, A · 2009
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Towards quantum chemistry on a quantum computer
Lanyon, B. P. et al · 2010
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Simulating chemistry using quantum computers
Kassal, I., Whitfield, J. D., Perdomo-Ortiz, A., Yung, M. H. & Aspuru-Guzik, A · 2011
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Low-depth Hamiltonian Simulation by Adaptive Product Formula (2020)
Zhang, Z.-J., Sun, J., Yuan, X. & Yung, M.-H · 2011
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Analog quantum simulation of chemical dynamics
MacDonell, R. J. et al · 2012
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Variational Quantum Algorithms (2020)
Cerezo, M. et al · 2012
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Hamiltonian Simulation Using Linear Combinations of Unitary Operations
Childs, A. M. & Wiebe, N · 2012
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Accurate Force Field Development for Modeling Conjugated Polymers
DuBay, K. H. et al · 2012
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Chemical Dynamics in Condensed Phases: Relaxation, Transfer, and Reactions in Condensed Molecular Systems
Nitzan, A · 2013
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The role of non-equilibrium vibrational structures in electronic coherence and recoherence in pigment-protein complexes
Chin, A. W. et al · 2013
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A variational eigenvalue solver on a photonic quantum processor
Peruzzo, A. et al · 2014
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Ab initio nonadiabatic dynamics of multichromophore complexes: A scalable graphical-processing-unit-accelerated exciton framework
Sisto, A., Glowacki, D. R. & Martinez, T. J · 2014
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Kinetic theory of exciton–exciton annihilation
May, V · 2014
Cited alongside, same era.
Exciton diffusion in organic semiconductors
Mikhnenko, O. V., Blom, P. W. & Nguyen, T. Q · 2015
Cited alongside, same era.
Nanoscale transport of charge-transfer states in organic donor-acceptor blends
Deotare, P. B. et al · 2015
Cited alongside, same era.
Progress towards practical quantum variational algorithms
Wecker, D., Hastings, M. B. & Troyer, M · 2015
Cited alongside, same era.
Hamiltonian Simulation by Qubitization
Low, G. H. & Chuang, I. L · 2019
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Digital quantum simulation of molecular vibrations
McArdle, S., Mayorov, A., Shan, X., Benjamin, S. & Yuan, X · 2019
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Quantum Algorithm for Calculating Molecular Vibronic Spectra
Sawaya, N. P. & Huh, J · 2019
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Calculation of the Green’s function on near-term quantum computers 2
Endo, S., Kurata, I. & Nakagawa, Y. O · 2019
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Qiskit: An Open-source Framework for Quantum Computing (2019)
Abraham, H. et al · 2019
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Quantum computational chemistry
McArdle, S., Endo, S., Aspuru-Guzik, A., Benjamin, S. C. & Yuan, X · 2020
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Scalable quantum simulation of molecular energies
O’Malley, P. J. et al · 2016
Cited alongside, same era.
Organic Optoelectronic Materials: Mechanisms and Applications
Ostroverkhova, O · 2016
Cited alongside, same era.
Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets
Kandala, A. et al · 2017
Cited alongside, same era.
Applications of Quantum Dynamics in Chemistry , vol. 98 of Lecture Notes in Chemistry (Springer International Publishing, Cham, 2017)
Gatti, F., Lasorne, B., Meyer, H.-D. & Nauts, A · 2017
Cited alongside, same era.
Optimal Hamiltonian Simulation by Quantum Signal Processing
Low, G. H. & Chuang, I. L · 2017
Cited alongside, same era.
Efficient Variational Quantum Simulator Incorporating Active Error Minimization
Li, Y. & Benjamin, S. C · 2017
Cited alongside, same era.
Quantum Algorithms for Quantum Chemistry and Quantum Materials Science
Bauer, B., Bravyi, S., Motta, M. & Kin-Lic Chan, G · 2020
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Hartree-Fock on a superconducting qubit quantum computer
Arute, F. et al · 2020
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Increasing the Representation Accuracy of Quantum Simulations of Chemistry without Extra Quantum Resources
Takeshita, T. et al · 2020
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Ground-state energy estimation of the water molecule on a trapped-ion quantum computer
Nam, Y. et al · 2020
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Nonadiabatic Molecular Quantum Dynamics with Quantum Computers
Ollitrault, P. J., Mazzola, G. & Tavernelli, I · 2020
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Variational Quantum Simulation of General Processes
Endo, S., Sun, J., Li, Y., Benjamin, S. C. & Yuan, X · 2020
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Demonstration of Adiabatic Variational Quantum Computing with a Superconducting Quantum Coprocessor
Chen, M.-c. et al · 2020
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Quantum Error Mitigation With Artificial Neural Network
Kim, C., Park, K. D. & Rhee, J.-K · 2020
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Resource-efficient digital quantum simulation of d-level systems for photonic, vibrational, and spin-s Hamiltonians
Sawaya, N. P. et al · 2020
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Deep Learning for Optoelectronic Properties of Organic Semiconductors
Lu, C. et al · 2020
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Machine learning Frenkel Hamiltonian parameters to accelerate simulations of exciton dynamics
Farahvash, A., Lee, C. K., Sun, Q., Shi, L. & Willard, A. P · 2020
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Lee, C. K. & Willard, A. P · 2020
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Unitary-coupled restricted Boltzmann machine ansatz for quantum simulations
Hsieh, C. Y., Sun, Q., Zhang, S. & Lee, C. K · 2021
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Simulation of Condensed-Phase Spectroscopy with Near-Term Digital Quantum Computers
Lee, C.-K., Hsieh, C.-Y., Zhang, S. & Shi, L · 2021
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Adaptive Variational Quantum Dynamics Simulations
Yao, Y.-X. et al · 2021
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Neural-network variational quantum algorithm for simulating many-body dynamics
Lee, C. K., Patil, P., Zhang, S. & Hsieh, C. Y · 2021
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Strong quantum computational advantage using a superconducting quantum processor (2021)
Wu, Y. et al · 2021
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