Double density dynamics: realizing a joint distribution of a physical system and a parameter system

作者：Fukuda Ikuo^*; Moritsugu Kei

来源：Journal of Physics A-Mathematical and Theoretical, 2015, 48(45): 455001.

DOI：10.1088/1751-8113/48/45/455001

• ordinary differential equation
• molecular dynamics
• superstatistics
• invariant measure
• ergodicity
• nonequilibrium simulation

To perform a variety of types of molecular dynamics simulations, we created a deterministic method termed 'double density dynamics' (DDD), which realizes an arbitrary distribution for both physical variables and their associated parameters simultaneously. Specifically, we constructed an ordinary differential equation that has an invariant density relating to a joint distribution of the physical system and the parameter system. A generalized density function leads to a physical system that develops under nonequilibrium environment-describing superstatistics. The joint distribution density of the physical system and the parameter system appears as the Radon-Nikodym derivative of a distribution that is created by a scaled long-time average, generated from the flow of the differential equation under an ergodic assumption. The general mathematical framework is fully discussed to address the theoretical possibility of our method, and a numerical example representing a 1D harmonic oscillator is provided to validate the method being applied to the temperature parameters.

• 出版日期2015-11-13