The present invention provides an optimized quantum Monte Carlo method, which is used for studying magnetic materials, and belongs to the field of computational Physics and computational materials. The method comprises: S1, the spin or magnetic moment in a system Hamiltonian being a quantum mechanical operator, and all physical quantities being calculated according to the quantum theory; S2, simulating an initial time total spin random orientation; S3, randomly selecting one spin in each step, and rotating it by a random three-dimensional angle; S4, judging whether the new orientation of the spin is acceptable according to the Metropolis algorithm; S5, if it is acceptable, updating the energy state of neighbor; S6, judging whether the current cycle is finished, if not, returning to S3; S7, judging whether the current cycle meets a convergence condition or the number of cycles is greater than a certain integer, if not, returning to S3; S8, calculating and outputting the magnetic structure and other physical quantities. The application of the quantum theory and the optimized algorithm can greatly improve the calculation speed, and solve the problem of classical simulation methods.
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