ArticleJournal of chemical theory and computation2024
Chemical Reaction Simulator on Quantum Computers by First Quantization (II)─Basic Treatment: Implementation.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Chemical simulation is a key application area that can leverage the power of quantum computers. A chemical simulator that implements a grid-based first quantization method has promising characteristics, but an implementation fully in quantum circuits seems to have not been published. Here, we present "crsQ" (chemical reaction simulator Q), which is a quantum circuit generator that generates such a chemical simulator. The generated simulator is capable of antisymmetrization of the initial wave function and time-evolution of the wave function based on the Suzuki-Trotter decomposition. The potential energy term of the Hamiltonian is implemented using arithmetic gates, such as adders, subtractors, multipliers, dividers, and square roots. Circuit diagrams and output samples are shown. The number of qubits in the circuits scales on the order of
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