The quantum diffusion Monte Carlo (DMC) method, which we have metaphorically described as “baking while achieving ultra-maturation to produce high-quality bread,” implements a mechanism whereby statistical accumulation is performed while the sampled trial function gradually approaches the exact solution. In this chapter, we will explain the principle behind this process of “converging toward the exact solution” (Sect. 3.1). Next, we will explain how this principle is implemented on a computer (Sect. 3.2). With an understanding of these principles, we will conduct practical DMC calculations to comprehend how and at which computational stages “maturation” progresses (Sects. 3.4, 3.3).

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Diffusion Monte Carlo Method

  • Ryo Maezono

摘要

The quantum diffusion Monte Carlo (DMC) method, which we have metaphorically described as “baking while achieving ultra-maturation to produce high-quality bread,” implements a mechanism whereby statistical accumulation is performed while the sampled trial function gradually approaches the exact solution. In this chapter, we will explain the principle behind this process of “converging toward the exact solution” (Sect. 3.1). Next, we will explain how this principle is implemented on a computer (Sect. 3.2). With an understanding of these principles, we will conduct practical DMC calculations to comprehend how and at which computational stages “maturation” progresses (Sects. 3.4, 3.3).