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Questions tagged [ergodicity]

Questions about ergodicity, non-ergodicity, ergodic or non-ergodic systems, fractional Brownian motion, anomalous diffusion, etc.

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16 votes
2 answers

Classical Monte Carlo vs. Molecular Dynamics

Both Classical Monte Carlo (MC) and Classical Molecular Dynamics (MD) simulations are used to perform simulations of ensembles of molecules. These MC calculations are calculating thermodynamic ...
2ndQuantized's user avatar
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15 votes
1 answer

What is the definition of ergodicity in Monte Carlo?

I've been writing a manuscript about the breakdown of ergodicity in single spin flip Metropolis algorithm Monte Carlo arXiv:2001.09268. The definition I have been using is: a Markov process is ...
taciteloquence's user avatar
12 votes
2 answers

Methods to handle non-ergodic systems with Molecular Dynamics

Given the large difference between simulation timescales and the timescales on which we normally interact with ensembles of molecules, the time average of a molecular dynamics simulation does not ...
2ndQuantized's user avatar
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7 votes
1 answer

For ergodicity, what is the significance of the R value and slope?

I am calculating MSDs for the first time and have been struggling to find newbie-level resources on understanding them. If anyone could please suggest any resources or provide guidance on how to ...
NTS's user avatar
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4 votes
1 answer

Scripts to calculate ionic diffusivity

I found several AIMD analyzers to estimate mean square displacement and ionic diffusivity such as pymatgen, mo, vaspkit. I tried some tests and found that the same data set might result in different ...
Binh Thien's user avatar
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