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Updated: Mar 25, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
From measurements to inferences of physical quantities in numerical simulations
1College of Engineering, Shibaura Institute of Technology, Saitama 337-8570, Japan.
Abstract:
We propose a change of style for numerical estimations of physical quantities from measurements to inferences. We estimate the most probable quantities for all the parameter region simultaneously by using the raw data cooperatively. Estimations with higher precisions are made possible. We can obtain a physical quantity as a continuous function, which is processed to obtain another quantity. We applied the method to the Heisenberg spin-glass model in three dimensions. A dynamic correlation-length scaling analysis suggests that the spin-glass and the chiral-glass transitions occur at the same temperature with a common exponent ν. The value is consistent with the experimental results. We explained a spin-chirality separation problem by a size-crossover effect.
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