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Variational quantum eigensolver (VQE) for electronic structure calculations is believed to be one major potential application of near term quantum computing.
A complete active space scf method (casscf) using a density matrix formulated super-ci approach
Björn O Roos, Peter R Taylor, and Per EM Sigbahn · 1980
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A software package for sequential quadratic programming
Dieter Kraft · 1988
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Quantum measurements and the abelian stabilizer problem
A Yu Kitaev · 1995
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Simulation of many-body fermi systems on a universal quantum computer
Daniel S Abrams and Seth Lloyd · 1997
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Quantum computation and quantum information, 2002
Michael A Nielsen and Isaac Chuang · 2002
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Simulated quantum computation of molecular energies
Alán Aspuru-Guzik, Anthony D Dutoi, Peter J Love, and Martin Head-Gordon · 2005
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Coupled-cluster theory in quantum chemistry
Rodney J Bartlett and Monika Musiał · 2007
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Quantum algorithm for obtaining the energy spectrum of molecular systems
Hefeng Wang, Sabre Kais, Alán Aspuru-Guzik, and Mark R Hoffmann · 2008
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Decomposition of unitary matrices for finding quantum circuits: application to molecular hamiltonians
Anmer Daskin and Sabre Kais · 2011
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Universal programmable quantum circuit schemes to emulate an operator
Anmer Daskin, Ananth Grama, Giorgos Kollias, and Sabre Kais · 2012
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Introduction to quantum information and computation for chemistry
Sabre Kais · 2014
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A variational eigenvalue solver on a photonic quantum processor
Alberto Peruzzo, Jarrod McClean, Peter Shadbolt, Man-Hong Yung, Xiao-Qi Zhou, Peter J Love, Alán Aspuru-Guzik, and Jeremy L O’brien · 2014
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From transistor to trapped-ion computers for quantum chemistry
M-H Yung, Jorge Casanova, Antonio Mezzacapo, Jarrod Mcclean, Lucas Lamata, Alan Aspuru-Guzik, and Enrique Solano · 2014
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Digital quantum simulation of fermionic models with a superconducting circuit
R Barends, L Lamata, J Kelly, L García-Álvarez, AG Fowler, A Megrant, E Jeffrey, TC White, D Sank, JY Mutus, et al · 2015
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The trotter step size required for accurate quantum simulation of quantum chemistry
David Poulin, Matthew B Hastings, Dave Wecker, Nathan Wiebe, Andrew C Doberty, and Matthias Troyer · 2015
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The theory of variational hybrid quantum-classical algorithms
Jarrod R McClean, Jonathan Romero, Ryan Babbush, and Alán Aspuru-Guzik · 2016
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Scalable quantum simulation of molecular energies
Peter JJ O’Malley, Ryan Babbush, Ian D Kivlichan, Jonathan Romero, Jarrod R McClean, Rami Barends, Julian Kelly, Pedram Roushan, Andrew Tranter, Nan Ding, et al · 2016
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Universal gate for fixed-frequency qubits via a tunable bus
David C McKay, Stefan Filipp, Antonio Mezzacapo, Easwar Magesan, Jerry M Chow, and Jay M Gambetta · 2016
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Qubit coupled cluster method: a systematic approach to quantum chemistry on a quantum computer
Ilya G Ryabinkin, Tzu-Ching Yen, Scott N Genin, and Artur F Izmaylov · 2018
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Quantum chemistry in the age of quantum computing
Yudong Cao, Jonathan Romero, Jonathan P Olson, Matthias Degroote, Peter D Johnson, Mária Kieferová, Ian D Kivlichan, Tim Menke, Borja Peropadre, Nicolas PD Sawaya, et al · 2019
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Quantum computing methods for electronic states of the water molecule
Teng Bian, Daniel Murphy, Rongxin Xia, Ammar Daskin, and Sabre Kais · 2019
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Is the trotterized uccsd ansatz chemically well-defined?
Harper R Grimsley, Daniel Claudino, Sophia E Economou, Edwin Barnes, and Nicholas J Mayhall · 2019
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Generalized swap networks for near-term quantum computing
Bryan O’Gorman, William J Huggins, Eleanor G Rieffel, and K Birgitta Whaley · 2019
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Hardware-efficient variational quantum eigensolver for small molecules and quantum magnets
Abhinav Kandala, Antonio Mezzacapo, Kristan Temme, Maika Takita, Markus Brink, Jerry M Chow, and Jay M Gambetta · 2017
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Quantum implementation of the unitary coupled cluster for simulating molecular electronic structure
Yangchao Shen, Xiang Zhang, Shuaining Zhang, Jing-Ning Zhang, Man-Hong Yung, and Kihwan Kim · 2017
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Pyscf: the python-based simulations of chemistry framework, 2017
Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James D. McClain, Elvira R. Sayfutyarova, Sandeep Sharma, Sebastian Wouters, and Garnet Kin-Lic Chan · 2017
Cited alongside, same era.
Quantum machine learning for electronic structure calculations
Rongxin Xia and Sabre Kais · 2018
Cited alongside, same era.
Quantum computing in the nisq era and beyond
John Preskill · 2018
Cited alongside, same era.
Strategies for quantum computing molecular energies using the unitary coupled cluster ansatz
Jonathan Romero, Ryan Babbush, Jarrod R McClean, Cornelius Hempel, Peter J Love, and Alán Aspuru-Guzik · 2018
Cited alongside, same era.
Quantum algorithms for electronic structure calculations: Particle-hole hamiltonian and optimized wave-function expansions
Panagiotis Kl Barkoutsos, Jerome F Gonthier, Igor Sokolov, Nikolaj Moll, Gian Salis, Andreas Fuhrer, Marc Ganzhorn, Daniel J Egger, Matthias Troyer, Antonio Mezzacapo, et al · 2018
Cited alongside, same era.
Qiskit: An open-source framework for quantum computing
Gadi Aleksandrowicz, Thomas Alexander, Panagiotis Barkoutsos, Luciano Bello, Yael Ben-Haim, D Bucher, FJ Cabrera-Hernández, J Carballo-Franquis, A Chen, CF Chen, et al · 2019
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Efficient quantum circuits for quantum computational chemistry
Yordan S Yordanov and Crispin HW Barnes · 2020
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Iterative qubit coupled cluster approach with efficient screening of generators
Ilya G Ryabinkin, Robert A Lang, Scott N Genin, and Artur F Izmaylov · 2020
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Iterative qubit coupled cluster method with involutory linear combinations of pauli products
Robert A Lang, Ilya G Ryabinkin, and Artur F Izmaylov · 2020
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Efficient symmetry-preserving state preparation circuits for the variational quantum eigensolver algorithm
Bryan T Gard, Linghua Zhu, George S Barron, Nicholas J Mayhall, Sophia E Economou, and Edwin Barnes · 2020
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Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?
Igor O Sokolov, Panagiotis Kl Barkoutsos, Pauline J Ollitrault, Donny Greenberg, Julia Rice, Marco Pistoia, and Ivano Tavernelli · 2020
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Efficient two-electron ansatz for benchmarking quantum chemistry on a quantum computer
Scott E Smart and David A Mazziotti · 2020
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