arXiv subjects

Seenivasan Hariharan

Publications and source records attributed to Seenivasan Hariharan.

4 recordsLinked to original sources

arXiv2026

Quantum Multiscale Modeling: A Hierarchy of Algorithms for Complex Chemical Systems

Multiscale modeling of complex chemical systems requires algorithms that operate coherently across electronic, atomistic, mesoscopic, and continuum scales. While quantum algorithms have been proposed for each regime, no systematic framework exists to compose them across scale boundaries. Here, we identify the conditions under which fault-tolerant quantum algorithms might preserve scale-specific quantum advantages. We map quantum phase estimation, Hamiltonian simulation with Gibbs state preparation, quantum random walks, and quantum partial differential equation solvers onto electronic structure, molecular dynamics, mesoscopic kinetics, and continuum reactor physics, respectively. Crucially, these correspondences do not imply unconditional end-to-end quantum advantage; speedups depend heavily on state preparation, memory architectures, matrix conditioning, and classical readout costs. Six unresolved questions define this composition problem, illustrated via a quantum hierarchy for \ce{CO} oxidation over \ce{Pt(111)}. We propose viewing inter-scale transfer as a quantum channel composition problem at the interface of algorithm design and non-equilibrium statistical mechanics, and ask whether information loss at scale boundaries is intrinsic to multiscale modeling or merely a consequence of lossy classical transduction between algorithmic layers. The resulting roadmap suggests that multiscale quantum advantage is governed primarily by the structure of information transfer between algorithmic layers, rather than by performance at individual scales alone.

quant-ph↗

arXiv2026

Quantum Walks for Chemical Reaction Networks

Near a detailed-balance equilibrium, the perturbed mass-action dynamics of a chemical reaction network (CRN) map exactly onto an electrical-flow problem on the bipartite species-reaction graph: chemical potentials become electrical potentials, Onsager coefficients become conductances, and the instantaneous Gibbs free-energy consumption equals the dissipated electrical energy. We exploit this map to design quantum walk algorithms that decide species reachability, sample reachable species, approximate any individual steady-state reaction flux, and estimate the total Gibbs dissipation. The first three follow from standard electrical-flow quantum walks; the last is non-trivial because the chemical flow is not the minimum-energy electrical flow on the same graph. We resolve this via a new use of alternative neighbourhoods in multidimensional quantum walks, which forces the walker onto the mass-action flow whenever the network is $σ-M$ rigid. In an adjacency-matrix QRAM access model the algorithms achieve up to a quadratic speedup over classical methods -- for example $Ω(n^{3/2})$ vs $Ω(n^2)$ for reachability -- and dissipation-aware bounds tighten this further when the perturbation is concentrated.

quant-ph↗

arXiv2023

Line-graph qubit routing: from kagome to heavy-hex and more

Quantum computers have the potential to outperform classical computers, but are currently limited in their capabilities. One such limitation is the restricted connectivity between qubits, as captured by the hardware's coupling graph. This limitation poses a challenge for running algorithms that require a coupling graph different from what the hardware can provide. To overcome this challenge and fully utilize the hardware, efficient qubit routing strategies are necessary. In this paper, we introduce line-graph qubit routing, a general method for routing qubits when the algorithm's coupling graph is a line graph and the hardware coupling graph is a heavy graph. Line-graph qubit routing is fast, deterministic, and effective; it requires a classical computational cost that scales at most quadratically with the number of gates in the original circuit, while producing a circuit with a SWAP overhead of at most two times the number of two-qubit gates in the original circuit. We implement line-graph qubit routing and demonstrate its effectiveness in mapping quantum circuits on kagome, checkerboard, and shuriken lattices to hardware with heavy-hex, heavy-square, and heavy-square-octagon coupling graphs, respectively. Benchmarking shows the ability of line-graph qubit routing to outperform established general-purpose methods, both in the required classical wall-clock time and in the quality of the solution that is found. Line-graph qubit routing has direct applications in the quantum simulation of lattice-based models and aids the exploration of the capabilities of near-term quantum hardware.

quant-ph↗

arXiv2020

Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO

Several full-dimensional potential energy surfaces (PESs) are reported for vibrating CO adsorbates at two coverages on a rigid NaCl(100) surface based on first principles calculations. These PESs reveal a rather flat energy landscape for physisorption of vibrationless CO on NaCl(100), evidenced by various C-down adsorption patterns within a small energy range. Agreement with available experimental results is satisfactory, although quantitative differences exist. These PESs are used to explore isomerization pathways between the C-down and higher energy O-down configurations, which reveal a significant isomerization barrier. As CO vibration is excited, however, the energy order of the two isomer changes, which helps to explain the experimental observed flipping of vibrationally excited CO adsorbates.

physics.chem-ph↗