Quantum algorithms for chemistry

Developing adiabatic and digital quantum algorithms for molecular electronic structure, phase estimation on qudit platforms, and near-term simulations on noisy intermediate-scale quantum devices.

For related publications, see the Publications page.

Related publications

SI Mohtashim, S Kais. “Digital Quantum Simulation of Wavepacket Correlations in a Chemical Reaction.” Entropy 28 (2), 144. 2026.
DGA Cabral, BC Allen, C Cianci, AV Soudackov, X Dan, NP Vu, R Dutta, .... “QFlux: Quantum Circuit Implementations of Molecular Dynamics. Part II-Closed Quantum Systems.” Yale University, New Haven, CT 06511, USA. 2026.
AV Soudackov, DGA Cabral, BC Allen, X Dan, NP Vu, C Cianci, R Dutta, .... “QFlux: Quantum Circuit Implementations of Molecular Dynamics. Part III-State Initialization and Unitary Decomposition.” Yale University, New Haven, CT 06511, USA. 2026.
AS Bhatia, S Kais. “Quantum computing for electronic circular dichroism spectrum prediction of chiral molecules.” arXiv preprint arXiv:2602.03710. 2026. Cited by 1
L Huang, S Kais, Y Chen, J Anderson, P Narang, D Mazziotti. “Quantum Computing Algorithms and Applications for Coherent and Strongly Correlated Chemical Systems.” Purdue University. 2026.
AV Soudackov, X Dan, Y Wang, BC Allen, DGA Cabral, Z Hu, N Lyu, .... “QFlux: An Open-Source Toolkit for Quantum Dynamics Simulations on Quantum Computers. Part V-Adaptive Variational Quantum Algorithms for Open Quantum Systems.” . 2026.
MA Ali Akbar, S Kais. “Chiral discrimination on gate-based quantum computers.” The Journal of Chemical Physics 164 (14). 2026. Cited by 2
M Sajjan, V Singh, S Kais. “Polynomially efficient quantum enabled variational Monte Carlo for training neural-network quantum states for physico-chemical applications.” npj Quantum Information. 2026. Cited by 4
S Shivpuje, M Sajjan, Y Wang, Z Hu, S Kais. “Designing Variational Ansatz for Quantum‐Enabled Simulation of Non‐Unitary Dynamical Evolution‐An Excursion into Dicke Supperradiance.” Advanced Quantum Technologies 8 (2), 2400088. 2025. Cited by 7
M Sajjan, VK Singh, S Kais. “Efficient Quantum-enabled Monte Carlo sampling for training neural network quantum states.” APS Global Physics Summit 2025. 2025.
SS Kale, S Kais. “Simulation of chemical reactions on a quantum computer.” The Journal of Physical Chemistry Letters 15 (21), 5633-5642. 2024. Cited by 19
R Dutta, DGA Cabral, N Lyu, NP Vu, Y Wang, B Allen, X Dan, RG Cortinas, .... “Simulating chemistry on bosonic quantum devices.” Journal of Chemical Theory and Computation 20 (15), 6426-6441. 2024. Cited by 48
JD Weidman, M Sajjan, C Mikolas, ZJ Stewart, J Pollanen, S Kais, .... “Quantum computing and chemistry.” Cell Reports Physical Science 5 (9). 2024. Cited by 71
M Alghadeer, E Aldawsari, R Selvarajan, K Alutaibi, S Kais, FH Alharbi. “Psitrum: An open source simulator for universal quantum computers.” IET Quantum Communication 5 (4), 586-600. 2024. Cited by 9
R Gupta, R Selvarajan, M Sajjan, RD Levine, S Kais. “Hamiltonian learning from time dynamics using variational algorithms.” The Journal of Physical Chemistry A 127 (14), 3246-3255. 2023. Cited by 16
J Li, BA Jones, S Kais. “Toward perturbation theory methods on a quantum computer.” Science Advances 9 (19), eadg4576. 2023. Cited by 22
Y Wang, Z Hu, S Kais. “Photonic realization of qudit quantum computing.” Photonic Quantum Technologies: Science and Applications 2, 651-674. 2023. Cited by 8
J Li, X Gao, M Sajjan, JH Su, ZK Li, S Kais. “M {\o} ller-plesset perturbation theory calculations on quantum devices.” arXiv preprint arXiv:2308.01559. 2023. Cited by 4
N Lyu, A Miano, I Tsioutsios, RG Cortiñas, K Jung, Y Wang, Z Hu, E Geva, .... “Mapping molecular hamiltonians into hamiltonians of modular cqed processors.” Journal of Chemical Theory and Computation 19 (19), 6564-6576. 2023. Cited by 11
R Selvarajan, M Sajjan, S Kais. “Variational Quantum Circuits to Prepare Low Energy Symmetry States. Symmetry 2022, 14, 457.” s Note: MDPI stays neutral with regard to jurisdictional claims in published …. 2022.
R Selvarajan, M Sajjan, S Kais. “Variational quantum circuits to prepare low energy symmetry states.” Symmetry 14 (3), 457. 2022. Cited by 20
Z Hu, S Kais. “The wave-particle duality of the qudit quantum space and the quantum wave gates.” arXiv preprint arXiv:2207.05213. 2022. Cited by 5
M Alghadeer, E Aldawsari, R Selvarajan, K Alutaibi, S Kais, FH Alharbi. “Psitrum and universal simulation of quantum computers.” 2022 IEEE International Conference on Quantum Computing and Engineering (QCE …. 2022. Cited by 11
R Xia, S Kais. “Qubit coupled cluster singles and doubles variational quantum eigensolver ansatz for electronic structure calculations.” Quantum Science & Technology 6 (1), 015001. 2021. Cited by 96
SH Sureshbabu, R Xia, S Kais. “Implementation of quantum machine learning for electronic structure calculations of periodic systems on NISQ devices.” APS March Meeting Abstracts 2021, V32. 010. 2021.
T Bian, S Kais. “Quantum computing for atomic and molecular resonances.” The Journal of Chemical Physics 154 (19). 2021. Cited by 14
SH Sureshbabu, M Sajjan, S Oh, S Kais. “Implementation of quantum machine learning for electronic structure calculations of periodic systems on quantum computing devices.” Journal of Chemical Information and Modeling 61 (6), 2667-2674. 2021. Cited by 54
S Kais, T Humble, K Kowalski, I Tavernelli, P Walther, J Du. “Quantum information and quantum computing for chemical systems.” Frontiers in Physics 9, 753618. 2021. Cited by 1
AJ Moore, Y Wang, Z Hu, S Kais, AM Weiner. “Statistical approach to quantum phase estimation.” New Journal of Physics 23 (11), 113027. 2021. Cited by 16
HH Lu, Z Hu, MS Alshaykh, AJ Moore, Y Wang, P Imany, AM Weiner, .... “Quantum phase estimation with time‐frequency qudits in a single photon.” Advanced Quantum Technologies 3 (2), 1900074. 2020. Cited by 85
R Xia, S Kais. “Hybrid quantum-classical neural network for calculating ground state energies of molecules.” Entropy 22 (8), 828. 2020. Cited by 59
Y Wang, Z Hu, BC Sanders, S Kais. “Qudits and high-dimensional quantum computing.” Frontiers in Physics 8, 589504. 2020. Cited by 807
T Bian, D Murphy, R Xia, A Daskin, S Kais. “Quantum computing methods for electronic states of the water molecule.” Molecular Physics 117 (15-16), 2069-2082. 2019. Cited by 58
T Bian, D Murphy, R Xia, A Daskin, S Kais. “Comparison study of quantum computing methods for simulating the Hamiltonian of the water molecule.” arXiv preprint arXiv:1804.05453, 1-17. 2018. Cited by 3
S Kais, Z Hu. “Quantum computation using arrays of N polar molecules.” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255. 2018.
R Xia, T Bian, S Kais. “Electronic structure calculations and the Ising Hamiltonian.” The Journal of Physical Chemistry B 122 (13), 3384-3395. 2018. Cited by 136
R Xia, S Kais. “Quantum machine learning for electronic structure calculations.” Nature communications 9 (1), 4195. 2018. Cited by 236
A Daskin, S Kais. “Direct application of the phase estimation algorithm to find the eigenvalues of the hamiltonians.” Chemical Physics 514, 87-94. 2018. Cited by 17
A Daskin, S Kais. “A generalized circuit for the Hamiltonian dynamics through the truncated series: A. Daskin, S. Kais.” Quantum Information Processing 17 (12), 328. 2018. Cited by 4
S Kais. “Mapping electronic structure Hamiltonian to an Ising type Hamiltonian.” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254. 2017.