Formulation of Correction Term in QUBO Form for Phase-Field Model

Abstract

In this study, we developed a method of estimating the correction terms that makes the Hamiltonian used in phase-field analysis by quantum annealing correspond to the free energy functional of the conventional phase-field analysis using the finite difference method. For the estimation of the correction terms, we employed a factorization machine. The inputs to the factorization machine were the phase-field variables in domain-wall encoding and the differences between the Gibbs free energy and Hamiltonian. We obtained the difference value in quadratic unconstrained binary optimization (QUBO) form as the output of learning using the factorization machine. The QUBO form difference was subjected to the original Hamiltonian as the correction term. The performance of this correction term was evaluated by calculating the energy for a equilibrium state of diblock copolymer. In phase-field analysis, the time evolution equation is formulated so that the total free energy decreases; hence, a lower the free energy means a more accurate result close to that of a conventional method. When we performed annealing with correction terms, the microstructure showed a Gibbs free energy that was lower than that obtained without the correction terms.