Quantum computational chemistry

Cited by (1,006)

Items 301–400 of 1,006

1. Ab initio molecular dynamics on quantum computers
   Dmitry A. Fedorov, Matthew Otten, Stephen K. Gray, Yuri Alexeev · 2021 · The Journal of Chemical Physics
2. Quantum non-demolition measurement of a many-body Hamiltonian
   Dayou Yang, Andrey Grankin, Lukas M. Sieberer, Denis V. Vasilyev, P. Zoller · 2020 · RePEc: Research Papers in Economics
3. Software-Hardware Co-Optimization for Computational Chemistry on Superconducting Quantum Processors
   Gushu Li, Yunong Shi, Ali Javadi-Abhari · 2021 · Proceedings - International Symposium on Computer Architecture/Proceedings
4. Unitary Selective Coupled-Cluster Method
   Dmitry A. Fedorov, Yuri Alexeev, Stephen K. Gray, Matthew Otten · 2022 · Quantum
5. Optimal qubit mapping with simultaneous gate absorption
   Daniel Bochen Tan, Jason Cong · 2021 · International Conference on Computer Aided Design
6. Making Trotterization Adaptive and Energy-Self-Correcting for NISQ Devices and Beyond
   Hongzheng Zhao, Marin Bukov, Markus Heyl, Roderich Moessner · 2023 · PRX Quantum
7. Toward simulating superstring/M-theory on a quantum computer
   Hrant Gharibyan, Masanori Hanada, Masazumi Honda, Junyu Liu · 2021 · Journal of High Energy Physics
8. Perturbative Quantum Simulation
   Jinzhao Sun, Suguru Endo, Huiping Lin, Patrick M. Hayden, Vlatko Vedral, Xiao Yuan · 2022 · Physical Review Letters
9. Real-Time Krylov Theory for Quantum Computing Algorithms
   Yizhi Shen, Katherine Klymko, James Sud, David B. Williams‐Young, Wibe Albert de Jong, Norm M. Tubman · 2023 · Quantum
10. Mitigating Barren Plateaus of Variational Quantum Eigensolvers
    Xia Liu, Geng Liu, Hao-Kai Zhang, Jiaxin Huang, Xin Wang · 2024 · IEEE Transactions on Quantum Engineering
11. A quantum algorithm for the lattice-Boltzmann method advection-diffusion equation
    David Wawrzyniak, Josef M. Winter, Steffen J. Schmidt, Thomas Indinger, Christian F. Janßen, Uwe Schramm, Nikolaus A. Adams · 2024 · Computer Physics Communications
12. Quantum computation of silicon electronic band structure
    Frank T. Cerasoli, Kyle Sherbert, Jagoda Sławińska, Marco Buongiorno Nardelli · 2020 · Physical Chemistry Chemical Physics
13. Shallow-circuit variational quantum eigensolver based on symmetry-inspired Hilbert space partitioning for quantum chemical calculations
    Feng Zhang, Niladri Gomes, Noah Berthusen, Peter P. Orth, Cai-Zhuang Wang, Kai-Ming Ho, Yong-Xin Yao · 2021 · Physical Review Research
14. N-Electron Valence Perturbation Theory with Reference Wave Functions from Quantum Computing: Application to the Relative Stability of Hydroxide Anion and Hydroxyl Radical
    Alessandro Tammaro, Davide Emilio Galli, Julia E. Rice, Mário Motta · 2023 · The Journal of Physical Chemistry A
15. XQsim
    Ilkwon Byun, Junpyo Kim, Dongmoon Min, Ikki Nagaoka, Kosuke Fukumitsu, Iori Ishikawa, Teruo Tanimoto, Masamitsu Tanaka, Koji Inoue, Jangwoo Kim · 2022 · Proceedings - International Symposium on Computer Architecture/Proceedings
16. Analog Quantum Simulation of the Dynamics of Open Quantum Systems with Quantum Dots and Microelectronic Circuits
    Chang Woo Kim, John M. Nichol, Andrew N. Jordan, Ignacio Franco · 2022 · PRX Quantum
17. Quantum computing and materials science: A practical guide to applying quantum annealing to the configurational analysis of materials
    Bruno Camino, John Buckeridge, Paul A. Warburton, Viv M. Kendon, Scott M. Woodley · 2023 · Journal of Applied Physics
18. Quantum circuit synthesis with diffusion models
    Florian Fürrutter, Gorka Muñoz-Gil, Hans J. Briegel · 2024 · Nature Machine Intelligence
19. Quantum optimal control with quantum computers: A hybrid algorithm featuring machine learning optimization
    Davide Castaldo, Marta Rosa, Stefano Corni · 2021 · Physical Review A
20. Quadratic Clifford expansion for efficient benchmarking and initialization of variational quantum algorithms
    Kosuke Mitarai, Yasunari Suzuki, Wataru Mizukami, Yuya O. Nakagawa, Keisuke Fujii · 2022 · Physical Review Research
21. Benchmarking Quantum Chemistry Computations with Variational, Imaginary Time Evolution, and Krylov Space Solver Algorithms
    Kübra Yeter Aydeniz, Bryan Gard, Jacek Jakowski, Swarnadeep Majumder, George S. Barron, George Siopsis, Travis S. Humble, Raphael C. Pooser · 2021 · Advanced Quantum Technologies
22. Vacuum-gap transmon qubits realized using flip-chip technology
    Xuegang Li, Yingshan Zhang, Chuhong Yang, Zhiyuan Li, Junhua Wang, Tang Su, Mo Chen, Yongchao Li, Cheng-Yao Li, Zhenyu Mi et al. · 2021 · Applied Physics Letters
23. Quantum-classical hybrid algorithm for the simulation of all-electron correlation
    Jan-Niklas Boyn, Лыхин Александр Олегович, Scott E. Smart, Laura Gagliardi, David A. Mazziotti · 2021 · The Journal of Chemical Physics
24. Variational quantum eigensolver techniques for simulating carbon monoxide oxidation
    Mariia D. Sapova, Aleksey K. Fedorov · 2022 · Communications Physics
25. Variational quantum attacks threaten advanced encryption standard based symmetric cryptography
    Zeguo Wang, Shijie Wei, Gui‐Lu Long, Lajos Hanzo · 2022 · Science China Information Sciences
26. Modular Approach to Creating Functionalized Surface Arrays of Molecular Qubits
    Lorenzo Tesi, Friedrich Stemmler, Mario Winkler, Sherri S. Y. Liu, Saunak Das, Xiuming Sun, Michael Zharnikov, Sabine Ludwigs, Joris van Slageren · 2023 · Advanced Materials
27. Problem-Dependent Power of Quantum Neural Networks on Multiclass Classification
    Yuxuan Du, Yibo Yang, Dacheng Tao, Min-Hsiu Hsieh · 2023 · Physical Review Letters
28. Quantum natural gradient generalised to non-unitary circuits
    Bálint Koczor, Simon C. Benjamin · 2019 · arXiv (Cornell University)
29. Quantum optimal control with quantum computers: an hybrid algorithm featuring machine learning optimization
    Castaldo, Davide, Rosa, Marta, Corni, Stefano · 2020 · arXiv
30. Optimal quantum reservoir computing for the noisy intermediate-scale quantum era
    Laia Domingo, Gabriel G. Carlo, F. Borondo · 2022 · Physical review. E
31. Toward quantum simulation of non-Markovian open quantum dynamics: A universal and compact theory
    Xiang Li, Su-Xiang Lyu, Yao Wang, Rui‐Xue Xu, Xiao Hong Zheng, YiJing Yan · 2024 · Physical Review A
32. Quantum Mechanics in Drug Discovery: A Comprehensive Review of Methods, Applications, and Future Directions
    Sarfaraz K. Niazi · 2025 · International Journal of Molecular Sciences
33. Quantum expectation-value estimation by computational basis sampling
    Masaya Kohda, Ryosuke Imai, Keita Kanno, Kosuke Mitarai, Wataru Mizukami, Yuya O. Nakagawa · 2022 · Physical Review Research
34. Pulse based Variational Quantum Optimal Control for hybrid quantum computing
    Robert de Keijzer, Oliver T.C. Tse, S. J. J. M. F. Kokkelmans · 2023 · Quantum
35. Quantum computation for periodic solids in second quantization
    Aleksei V. Ivanov, Christoph Sünderhauf, Nicole Holzmann, Tom Ellaby, Rachel Nathaniel Kerber, Glenn A Jones, Joan Camps · 2023 · Physical Review Research
36. Quantum technologies for climate change: Preliminary assessment
    Casey Berger, Agustín Di Paolo, Tracey Forrest, Stuart Hadfield, Nicolas P. D. Sawaya, Michał Stęchły, Karl Thibault · 2021 · arXiv (Cornell University)
37. Noisy intermediate-scale quantum simulation of the one-dimensional wave equation
    Lewis Wright, Conor Mc Keever, Jeremy T. First, Rory Johnston, Jeremy Tillay, Skylar Chaney, Matthias Rosenkranz, Michael Lubasch · 2024 · Physical Review Research
38. Accelerated Quantum Monte Carlo with Mitigated Error on Noisy Quantum Computer
    Yongdan Yang, Bing-Nan Lu, Ying Li · 2021 · PRX Quantum
39. Synthesizing Five-Body Interaction in a Superconducting Quantum Circuit
    Ke Zhang, Hekang Li, Pengfei Zhang, Jiale Yuan, Jinyan Chen, Wenhui Ren, Zhen Wang, Chao Song, Da‐Wei Wang, H. Wang et al. · 2022 · Physical Review Letters
40. Characterization and Verification of Trotterized Digital Quantum Simulation Via Hamiltonian and Liouvillian Learning
    Lorenzo Pastori, Tobias Olsacher, Christian Kokail, P. Zoller · 2022 · PRX Quantum
41. Quantum Flow Algorithms for Simulating Many-Body Systems on Quantum Computers
    Karol Kowalski, Nicholas P. Bauman · 2023 · Physical Review Letters
42. Quantum Phase Estimation Algorithm with Gaussian Spin States
    Luca Pezzè, Augusto Smerzi · 2021 · PRX Quantum
43. Molecule‐Specific Uncertainty Quantification in Quantum Chemical Studies
    Reiher, Markus · 2022 · Israel Journal of Chemistry
44. A hybrid framework for estimating nonlinear functions of quantum states
    You Zhou, Zhenhuan Liu · 2024 · npj Quantum Information
45. Effect of hydrophilic group substituent position on adhesion at the emulsified asphalt/aggregate interface
    Songxiang Zhu, Lingyun Kong, Yuguang Fu, Yi Liang Peng, Yan Chen, Haomin Wang, Ouyang Jian, Pinhui Zhao, Wenfeng Zhang · 2024 · Construction and Building Materials
46. Machine learning prediction of materials properties from chemical composition: Status and prospects
    Mohammed Alghadeer, Nufida D. Aisyah, Mahmoud Hezam, Saad M. Alqahtani, Ahmer A.B. Baloch, Fahhad H. Alharbi · 2024 · Chemical Physics Reviews
47. Bayesian phase difference estimation: a general quantum algorithm for the direct calculation of energy gaps
    Kenji Sugisaki, Chikako Sakai, Kazuo Toyota, Kazunobu Sato, Daisuke Shiomi, Takeji Takui · 2021 · Physical Chemistry Chemical Physics
48. Variational quantum eigensolver simulations with the multireference unitary coupled cluster ansatz: a case study of the C 2 v quasi-reaction pathway of beryllium insertion into a H 2 molecule
    Kenji Sugisaki, Takumi Kato, Yuichiro Minato, Koji Okuwaki, Yuji Mochizuki · 2022 · Physical Chemistry Chemical Physics
49. Stochastic gradient line Bayesian optimization for efficient noise-robust optimization of parameterized quantum circuits
    Shiro Tamiya, Hayata Yamasaki · 2022 · npj Quantum Information
50. Symmetry breaking/symmetry preserving circuits and symmetry restoration on quantum computers
    Denis Lacroix A, Edgar Andres Ruiz Guzman, Pooja Siwach · 2023 · The European Physical Journal A
51. Complexity of Implementing Trotter Steps
    Guang Hao Low, Yuan Su, Yu Tong, Minh C. Tran · 2023 · PRX Quantum
52. Quantum simulations employing connected moments expansions
    Karol Kowalski, Bo Peng · 2020 · The Journal of Chemical Physics
53. A quantum-computing advantage for chemistry
    Xiao Yuan · 2020 · Science
54. Solving complex eigenvalue problems on a quantum annealer with applications to quantum scattering resonances
    Teplukhin, Alexander, Kendrick, Brian K., Babikov, Dmitri · 2020 · Physical Chemistry Chemical Physics
55. Superconducting quantum computers: who is leading the future?
    M. AbuGhanem · 2025 · EPJ Quantum Technology
56. Pairwise tomography networks for many-body quantum systems
    Guillermo García-Pérez, Matteo A. C. Rossi, Boris Sokolov, Elsi-Mari Borrelli, Sabrina Maniscalco · 2020 · Physical Review Research
57. Hamiltonian Operator Approximation for Energy Measurement and Ground-State Preparation
    Tatiana A. Bespalova, Oleksandr Kyriienko · 2021 · PRX Quantum
58. Improved Accuracy on Noisy Devices by Nonunitary Variational Quantum Eigensolver for Chemistry Applications
    F. Benfenati, Guglielmo Mazzola, Chiara Capecci, Panagiotis Kl. Barkoutsos, Pauline J. Ollitrault, Ivano Tavernelli, Leonardo Guidoni · 2021 · Journal of Chemical Theory and Computation
59. Filtering states with total spin on a quantum computer
    Pooja Siwach, Denis Lacroix A · 2021 · Physical Review A
60. Spin-Boson Quantum Phase Transition in Multilevel Superconducting Qubits
    Kuljeet Kaur, Théo Sépulcre, Nicolas Roch, Izak Snyman, Serge Florens, Soumya Bera · 2021 · Physical Review Letters
61. Improving the accuracy of the variational quantum eigensolver for molecular systems by the explicitly-correlated perturbative [2] R12 - correction
    Philipp Schleich, Jakob S. Kottmann, Alán Aspuru‐Guzik · 2022 · Physical Chemistry Chemical Physics
62. Challenges in the Use of Quantum Computing Hardware-Efficient Ansätze in Electronic Structure Theory
    Ruhee D’Cunha, T. Daniel Crawford, Mário Motta, Julia E. Rice · 2023 · The Journal of Physical Chemistry A
63. Complete Active Space Methods for NISQ Devices: The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
    Juan Ángel de Gracia Triviño, Mickaël G. Delcey, Goran P. Wendin · 2023 · Journal of Chemical Theory and Computation
64. Error mitigation with Clifford quantum-circuit data
    Czarnik, Piotr, Arrasmith, Andrew, Coles, Patrick J., Cincio, Lukasz · 2021 · Quantum
65. Equivalence Checking of Parameterized Quantum Circuits
    Tom Peham, Lukas Burgholzer, Robert Wille · 2023 · Asia and South Pacific Design Automation Conference (ASP-DAC)
66. Accurate and gate-efficient quantum Ansätze for electronic states without adaptive optimization
    Hugh G. A. Burton · 2024 · Physical Review Research
67. Tensorized Pauli decomposition algorithm
    Lukas Hantzko, Lennart Binkowski, Sabhyata Gupta · 2024 · Physica Scripta
68. Next Generation Power System Planning and Operation With Quantum Computation
    Priyanka Arkalgud Ganeshamurthy, Kumar Ghosh, Corey O’Meara, G. Cortiana, Jan Schiefelbein, Antonello Monti · 2024 · IEEE Access
69. Faster Schrödinger-style simulation of quantum circuits
    Aneeqa Fatima, Igor L. Markov · 2021 · IEEE International Symposium on High-Performance Computer Architecture (HPCA)
70. Relationship between costs for quantum error mitigation and non-Markovian measures
    Hideaki Hakoshima, Yuichiro Matsuzaki, Suguru Endo · 2021 · Physical Review A
71. Shallow-circuit variational quantum eigensolver based on symmetry-inspired Hilbert space partitioning for quantum chemical calculations
    Feng Zhang, Niladri Gomes, Noah Berthusen, Peter P. Orth, Cai‐Zhuang Wang, Kai‐Ming Ho, Yongxin Yao · 2021 · Iowa State University Digital Repository (Iowa State University)
72. Accelerating quantum computer developments
    Garrelt Alberts, Michiel Adriaan Rol, Thorsten Last, Benno W. Broer, Cornelis Christiaan Bultink, Matthijs S. C. Rijlaarsdam, Amber E. Van Hauwermeiren · 2021 · EPJ Quantum Technology
73. Quantum simulation of nuclear Hamiltonian with a generalized transformation for Gray code encoding
    Pooja Siwach, P. Arumugam · 2021 · Physical Review C
74. Preparing exact eigenstates of the open XXZ chain on a quantum computer
    John S. Van Dyke, Edwin Barnes, Sophia E. Economou, Rafael I. Nepomechie · 2021 · Journal of Physics A Mathematical and Theoretical
75. Improved Algorithms of Quantum Imaginary Time Evolution for Ground and Excited States of Molecular Systems
    Takashi Tsuchimochi, Yoohee Ryo, Seiichiro Ten‐no, Kazuki Sasasako · 2023 · Journal of Chemical Theory and Computation
76. Experimental multiparameter quantum metrology in adaptive regime
    Mauro Valeri, Valeria Cimini, Simone Piacentini, Francesco Ceccarelli, Emanuele Polino, Francesco Hoch, Gabriele Bizzarri, Giacomo Corrielli, Nicolò Spagnolo, Roberto Osellame et al. · 2023 · Physical Review Research
77. Prediction of the neutron drip line in oxygen isotopes using quantum computation
    Chandan Sarma, Olivia Di Matteo, Abhishek Abhishek, P. C. Srivastava · 2023 · Physical Review C
78. Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation
    Nicholas H. Stair, Francesco A. Evangelista · 2020 · The Journal of Chemical Physics
79. Optimization of Simultaneous Measurement for Variational Quantum Eigensolver Applications
    Pranav Gokhale, Olivia Angiuli, Yongshan Ding, Kaiwen Gui, Teague Tomesh, Martin Suchara, Margaret Martonosi, Frederic T. Chong · 2020 · IEEE International Conference on Quantum Computing and Engineering (QCE)
80. Analytical Energy Gradient for State-Averaged Orbital-Optimized Variational Quantum Eigensolvers and Its Application to a Photochemical Reaction
    Keita Omiya, Yuya O. Nakagawa, Sho Koh, Wataru Mizukami, Qi Gao, Takao Kobayashi · 2022 · Journal of Chemical Theory and Computation
81. Quantum neural networks force fields generation
    Oriel Kiss, Francesco Tacchino, Sofia Vallecorsa, Ivano Tavernelli · 2022 · Machine Learning Science and Technology
82. An overview of quantum error mitigation formulas
    Dayue Qin, Xiaosi Xu, Ying Li · 2022 · Chinese Physics B
83. Low-Depth Hamiltonian Simulation by an Adaptive Product Formula
    Zijian Zhang, Jinzhao Sun, Xiao Yuan, Man‐Hong Yung · 2023 · Physical Review Letters
84. Performance analysis of multi-shot shadow estimation
    You Zhou, Qing Liu · 2023 · Quantum
85. Quantum circuit architecture search: error mitigation and trainability enhancement for variational quantum solvers
    Yuxuan Du, Tao Huang, Shan You, Min-Hsiu Hsieh, Dacheng Tao · 2020 · arXiv (Cornell University)
86. Quantum-selected configuration interaction: Classical diagonalization of Hamiltonians in subspaces selected by quantum computers
    Keita Kanno, Masaya Kohda, Ryosuke Imai, Sho Koh, Kosuke Mitarai, Wataru Mizukami, Yuya O. Nakagawa · 2026 · Physical Review Research
87. Strong error bounds for Trotter and strang-splittings and their implications for quantum chemistry
    Daniel Klaus Burgarth, Paolo Facchi A, Alexander Hahn, Mattias Johnsson, Kazuya Yuasa · 2024 · Physical Review Research
88. Experimental Quantum Simulation of Chemical Dynamics
    Tomas Navickas, Ryan J. MacDonell, Christophe H. Valahu, V. C. Olaya-Agudelo, Frank Scuccimarra, Maverick J. Millican, Vassili G. Matsos, H. L. Nourse, Arjun D. Rao, Michael J. Biercuk et al. · 2025 · Journal of the American Chemical Society
89. QCEC: A JKQ tool for quantum circuit equivalence checking
    Lukas Burgholzer, Robert Wille · 2020 · Software Impacts
90. Deep variational quantum eigensolver for excited states and its application to quantum chemistry calculation of periodic materials
    Kaoru Mizuta, Mikiya Fujii, Shigeki Fujii, Kazuhide Ichikawa, Yutaka Imamura, Yukihiro Okuno, Yuya O. Nakagawa · 2021 · Physical Review Research
91. Molecular excited state calculations with adaptive wavefunctions on a quantum eigensolver emulation: reducing circuit depth and separating spin states
    Hans Hon Sang Chan, Nathan Fitzpatrick, Javier Segarra‐Martí, Michael J. Bearpark, David P. Tew · 2021 · Physical Chemistry Chemical Physics
92. Single shot i-Toffoli gate in dispersively coupled superconducting qubits
    Aneirin J. Baker, Gerhard B. P. Huber, Niklas J. Glaser, Federico Roy, Ivan Tsitsilin, Stefan Filipp, Michael J. Hartmann · 2022 · Applied Physics Letters
93. Quantum algorithms for electronic structures: basis sets and boundary conditions
    Jie Liu, Yi Fan, Zhenyu Li, Jinlong Yang · 2022 · Chemical Society Reviews
94. Orthogonal State Reduction Variational Eigensolver for the Excited-State Calculations on Quantum Computers
    Qing‐Xing Xie, Sheng Liu, Yan Zhao · 2022 · Journal of Chemical Theory and Computation
95. Tuning and Enhancing Quantum Coherence Time Scales in Molecules via Light-Matter Hybridization
    Wenxiang Hu, Ignacio Gustín, Todd D. Krauss, Ignacio Franco · 2022 · The Journal of Physical Chemistry Letters
96. Gradient-Descent Quantum Process Tomography by Learning Kraus Operators
    Shahnawaz Ahmed, Fernando Quijandría, Anton Frisk Kockum · 2023 · Physical Review Letters
97. Demonstration of a parity-time-symmetry-breaking phase transition using superconducting and trapped-ion qutrits
    Alena S. Kazmina, Ilia V. Zalivako, Alexander S. Borisenko, Nikita A. Nemkov, Anastasiia S. Nikolaeva, Ilya A. Simakov, Arina V. Kuznetsova, Elena Yu. Egorova, Kristina P. Galstyan, Nikita V. Semenin et al. · 2024 · Physical Review A
98. Roadmap on methods and software for electronic structure based simulations in chemistry and materials
    Blum, Volker, Asahi, Ryoji, Autschbach, Jochen, Bannwarth, Christoph, Bihlmayer, Gustav, Blügel, Stefan, Burns, Lori A, Crawford, T Daniel, Dawson, William, de Jong, Wibe Albert et al. · 2024 · Electronic Structure
99. Experimental Bayesian Calibration of Trapped-Ion Entangling Operations
    Lukas Gerster, Fernando Martínez-García, Pavel Hrmo, Martin W. van Mourik, Benjamin Wilhelm, Davide Vodola, Markus Müller, R. Blatt, Philipp Schindler, Thomas Monz · 2022 · PRX Quantum
100. Quantum hardware calculations of periodic systems with partition-measurement symmetry verification: Simplified models of hydrogen chain and iron crystals
     Kentaro Yamamoto, David Zsolt Manrique, Irfan T. Khan, Hideaki Sawada, David Muñoz Ramo · 2022 · Physical Review Research