Open quantum systems and quantum simulation

Algorithms for open quantum dynamics (including radical-pair models of the avian compass), resonating valence bond / spin-liquid states, and coherent control of photochemical reactions.

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.
BC Allen, X Dan, DGA Cabral, NP Vu, C Cianci, AV Soudackov, R Dutta, .... “QFlux: Classical Foundations for Quantum Dynamics Simulation. Part I-Building Intuition and Computational Workflows.” Yale University, New Haven, CT 06511, USA. 2026.
P Khazaei, BC Allen, N Lyu, C Wilson, E Mulvihill, Y Wang, S Shivpuje, .... “QFlux: An Open-Source Toolkit for Quantum Dynamics Simulations on Quantum Computers. Part VI-The Generalized Quantum Master Equation.” . 2026. Cited by 1
X Dan, S Shivpuje, Y Wang, DGA Cabral, BC Allen, P Khazaei, .... “QFlux: An Open-Source Toolkit for Quantum Dynamics Simulations on Quantum Computers. Part IV-Dilation Method for Open Quantum Systems.” . 2026.
YT Lee, K Kumaran, BB Pokharel, AO Scheie, C Sarkis, M Sajjan, S Kais, .... “Quantum Simulation of Inelastic Neutron Scattering.” APS Global Physics Summit 2026. 2026.
K Ghosh, S Kais. “Quantum simulation of interlayer charge ordering in Kagome frustrated-magnet.” arXiv preprint arXiv:2603.27826. 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.
SN Fricke, H Mao, M Sajjan, J Demarteau, BA Helms, A Ajoy, .... “Out-of-time-order correlators bridge classical transport and quantum dynamics.” The Journal of chemical physics 164 (13). 2026. Cited by 1
K Kumaran, M Sajjan, B Pokharel, K Wang, J Gibbs, J Cohn, B Jones, .... “Superdiffusion resilience in Heisenberg chains with two-dimensional interactions on a quantum processor.” Physical Review B 113 (17), 174408. 2026. Cited by 2
S Xie, J Duan, S Kais. “Drive-Only Interaction Engineering via Dynamical Freezing.” arXiv preprint arXiv:2605.19114. 2026.
MAA Akbar, M Raza, S Kais. “Topological Edge States from Molecular Chirality: A General Framework for Dimerized Dipolar Arrays.” arXiv preprint arXiv:2606.00877. 2026.
MA Ali Akbar, B Friedrich, S Kais. “Emergence of a Luttinger liquid phase in an array of chiral molecules.” Physical Review Research 8 (2), 023340. 2026.
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
LH Delgado-Granados, TJ Krogmeier, LAM Sager-Smith, I Avdic, Z Hu, .... “Quantum algorithms and applications for open quantum systems.” Chemical Reviews 125 (4), 1823-1839. 2025. Cited by 66
M Mousa, B Wehefritz-Kaufmann, S Kais, S Cui, R Kaufmann. “Refined phase diagram for a spin-1 system exhibiting a Haldane phase.” Physical Review B 111 (8), 085303. 2025. Cited by 4
K Kumaran, M Sajjan, B Pokharel, K Wang, J Gibbs, J Cohn, B Jones, .... “Superdiffusion resilience in Heisenberg Chains with 2D interactions on a quantum processor.” arXiv preprint arXiv:2503.14371. 2025. Cited by 2
K Kumaran, M Sajjan, NM Eassa, BB Pokharel, J Gibbs, S Kais, .... “Quantum simulation of infinite temperature spin transport in Heisenberg-like models.” APS Global Physics Summit 2025. 2025.
M Rose, S Kais, DA Mazziotti. “Open-quantum-system simulation through exploiting noise on quantum computers.” Physical Review A 111 (5), 052612. 2025. Cited by 4
M Kim, M Sajjan, S Kais. “A deep dive into the interplay of structured quantum peaked circuits and infinite temperature correlation functions.” 2025 IEEE International Conference on Quantum Computing and Engineering (QCE …. 2025. Cited by 1
V Muruganandam, M Sajjan, S Kais. “Information localization in defective spin-chain.” APS March Meeting Abstracts 2024, OD01. 069. 2024.
V Makhija, S Kais, R Gupta. “Imagaing Ultrafast Molecular Dynamics wirh Quantum Tomography.” APS Division of Atomic, Molecular and Optical Physics Meeting Abstracts 2024 …. 2024.
F Martinez, CH Li, SS Kale, SW Feng, Y Chen, S Kais. “Rf-Control of an Ultracold Photochemical Reaction via Quantum Interference.” APS Division of Atomic, Molecular and Optical Physics Meeting Abstracts 2024 …. 2024.
V Muruganandam, M Sajjan, S Kais. “Defect-induced localization of information scrambling in 1D Kitaev model.” Physica Scripta 99 (10), 105123. 2024. Cited by 4
Y Wang, E Mulvihill, Z Hu, N Lyu, S Shivpuje, Y Liu, M Soley, E Geva, .... “Simulation of open quantum system dynamics based on the generalized quantum master equation on quantum computing devices.” APS March Meeting Abstracts 2023, LL08. 004. 2023. Cited by 6
M Alghadeer, R Selvarajan, S Kais, F Alharbi. “Psitrum and Simulation of Decoherence in Quantum Algorithms.” APS March Meeting Abstracts 2023, G00. 296. 2023.
Y Zhang, Z Hu, Y Wang, S Kais. “Quantum simulation of the radical pair dynamics of the avian compass.” The Journal of Physical Chemistry Letters 14 (3), 832-837. 2023. Cited by 33
Y Wang, E Mulvihill, Z Hu, N Lyu, S Shivpuje, Y Liu, MB Soley, E Geva, .... “Supplementary Information: Simulating Open Quantum System Dynamics on NISQ Computers with Generalized Quantum Master Equations.” . 2023.
Y Wang, E Mulvihill, Z Hu, N Lyu, S Shivpuje, Y Liu, MB Soley, E Geva, .... “Simulating open quantum system dynamics on NISQ computers with generalized quantum master equations.” Journal of Chemical Theory and Computation 19 (15), 4851-4862. 2023. Cited by 67
M Sajjan, R Gupta, SS Kale, V Singh, K Kumaran, S Kais. “Physics-Inspired Quantum Simulation of Resonating Valence Bond States─ A Prototypical Template for a Spin-Liquid Ground State.” The Journal of Physical Chemistry A 127 (41), 8751-8764. 2023. Cited by 5
SE Smart, Z Hu, S Kais, DA Mazziotti. “Relaxation of stationary states on a quantum computer yields a unique spectroscopic fingerprint of the computer’s noise.” Communications Physics 5 (1), 28. 2022. Cited by 24
Z Hu, K Head-Marsden, DA Mazziotti, P Narang, S Kais. “A general quantum algorithm for open quantum dynamics demonstrated with the Fenna-Matthews-Olson complex.” Quantum 6, 726. 2022. Cited by 100
W Yue, Q Wei, S Kais, B Friedrich, D Herschbach. “Realization of Heisenberg models of spin systems with polar molecules in pendular states.” Physical Chemistry Chemical Physics 24 (41), 25270-25278. 2022. Cited by 12
M Sajjan, H Alaeian, S Kais. “Magnetic phases of spatially modulated spin-1 chains in Rydberg excitons: Classical and quantum simulations.” The Journal of Chemical Physics 157 (22). 2022. Cited by 14
S Kale, S Kais. “Constructive Quantum Interference in a Photo-Chemical Reaction of BEC.” APS March Meeting Abstracts 2021, Y18. 005. 2021.
SS Kale, YP Chen, S Kais. “Constructive Quantum Interference in a Photo-Chemical Reaction of Rb Bose Einstein Condensate.” arXiv preprint arXiv:2107.05441. 2021. Cited by 1
SS Kale, YP Chen, S Kais. “Constructive quantum interference in photochemical reactions.” Journal of Chemical Theory and Computation 17 (12), 7822-7826. 2021. Cited by 9
Z Hu, R Xia, S Kais. “A quantum algorithm for evolving open quantum dynamics on quantum computing devices.” Scientific reports 10 (1), 3301. 2020. Cited by 241
J Charles, S Kais, T Kubis. “Modeling molecules in an interacting environment.” ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 255. 2018.
D Wang, WN Shi, RD Hoehn, F Ming, WY Sun, L Ye, S Kais. “Probing entropic uncertainty relations under a two-atom system coupled with structured bosonic reservoirs: D. Wang et al..” Quantum Information Processing 17 (12), 335. 2018. Cited by 40
A Daskin, S Kais. “An ancilla-based quantum simulation framework for non-unitary matrices.” Quantum Information Processing 16 (1), 33. 2017. Cited by 23
S Oh, S Kais. “Quantum Heat Engines Described by a Master Equation with Pumping Terms.” APS March Meeting Abstracts 2017, H38. 011. 2017.
SH Yeh, GS Engel, S Kais. “The coherence lifetime-borrowing effect in vibronically coupled molecular aggregates under non-perturbative system-environment interactions..” APS March Meeting Abstracts 2017, F25. 005. 2017.
D Wang, AJ Huang, RD Hoehn, F Ming, WY Sun, JD Shi, L Ye, S Kais. “Entropic uncertainty relations for Markovian and non-Markovian processes under a structured bosonic reservoir.” Scientific reports 7 (1), 1066. 2017. Cited by 86
M Farhat, S Kais, FH Alharbi. “Effect of time-delayed feedback on the interaction of a dimer system with its environment.” Scientific Reports 7 (1), 15468. 2017. Cited by 2