Development of Accurate Electron Correlation Calculation Method Using Annealing Machine and Machine Learning

Abstract

The Xia–Bian–Kais (XBK) transformation, which maps the second quantized Hamiltonian into the Ising Hamiltonian, is a method for optimizing the configuration interaction (CI) wave function using an annealing computer. In this method, r replicas of qubit sequences, each of which corresponds to a Slater determinant, are used for mapping. To express a CI wave function with determinants having different magnitudes of coefficients, r should be increased. We developed a low-cost and highly-accurate ABCI (Annealing + Bayesian-optimization CI) method by introducing weight bits into the XBK method, which are determined by the Bayesian optimization.

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