Publications
Explicit block encodings of rate matrices for simulating polymerization kinetics on quantum computers
Predicting how molecular weight distribution and monomer sequence evolve during polymerization is central to polymer science, yet classical approaches face a trade-off between molecular resolution and computational cost: for copolymers, the number of distinguishable species grows exponentially with chain length. Quantum computing offers a potential alternative, provided the non-unitary rate matrices governing the kinetics can be embedded into unitary quantum circuits, a task known as block encoding. Here we construct explicit block-encoding circuits for two kinetic models of living polymerization: Model A, single-monomer polymerization, whose lower-bidiagonal rate matrix is encoded via a sparse-oracle construction and a two-term linear combination of unitaries (LCU) decomposition; and Model B, two-monomer copolymerization, where a bijective labeling of polymer species by an integer index (the m-index) yields a structured sparse matrix encoded via either a five-term LCU or a sparse-oracle construction. Numerical simulations with the sparse-oracle encodings reproduce the classical time evolution for reactivity ratios drawn from reported olefin copolymerization systems spanning near-random (r1r2 ≃ 1) and blocky (r1r2 > 1) microstructures, and the LCU encodings are verified by explicit reconstruction of the encoded matrix block. Resource estimation shows that both implementations require only O(logN) qubits in the matrix dimension N (an exponential memory saving over the classical state space), with gate counts growing gradually, reaching 104 to 105 gates at 103 system qubits. These results establish a concrete quantum circuit foundation for simulating polymerization kinetics on fault-tolerant quantum hardware, and a first step toward exploiting exponential state-space compression for high-dimensional polymer reaction networks.
Fixing Divergence in Carleman Linearization via Analytical Continuation
Nonlinear differential equations play a crucial role in modeling a wide range of phenomena, yet their solutions remain notoriously difficult to obtain. With the rapid development of quantum computing, quantum algorithms for efficiently solving such equations are actively being explored. One promising approach is based on Carleman linearization, which transforms nonlinear differential equations into linear systems. However, this method suffers from exponential divergence beyond a certain time scale. By reformulating the solutions in terms of eigenvalues and eigenvectors, we identify that this divergence originates from the Laurent expansion outside its neighborhood of convergence. To address this issue, we insert a regularized function to the divergent solution hinted by analytical continuation. We validate this divergence-correction method on both the logistic equation and some other partial differential equations like KPP-Fisher equations and Phase-Field models under periodic conditions. We implement our method for the logistic equation using the Linear Combination of Unitaries (LCU) quantum algorithm, providing a detailed complexity and error analysis.
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