Chemical Reaction Simulator on Quantum Computers by First Quantization (II)─Basic Treatment: Implementation

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 O(η log η), where η is the number of electrons. Each component of the generated circuit was verified in unit tests. Along with this development, we designed frameworks to ease the development of large-scale circuits, namely, a temporary qubit allocation framework and an abstract syntax tree framework for arithmetic formulas. These frameworks are expected to be useful in large-scale quantum circuit generators.