Questions tagged [monte-carlo]

For questions related to Monte Carlo methods, which solve deterministic numerical problems via a probabilistic sampling approach.

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8
votes
1answer
87 views

How does one compute the boiling point of a liquid made of a particular molecule?

This question is in relation to Anomalous boiling point of "iso-" alkanes on Chemistry SE. I want to compute the boiling point of the different isomers of an n-carbon alkane to check what ...
8
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0answers
86 views

Coupling between 1st and 2nd order phase transitions?

I am seeking some models or references on how to couple, or what to take into consideration, while coupling first-order phase transitions (for magnetic systems) and second-order phase transitions, in ...
8
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0answers
84 views

Why does the Wolff algorithm slow down in a 4-body Ising model?

In the paper that introduced "Self-learning MC" (an ML-inspired MC technique, as I understand) the authors consider a many-body Ising model as an example to show the efficiency of their ...
10
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3answers
159 views

What are the types of Quantum Monte Carlo?

Similar to: What are the types of SCF? What are the types of MCSCF? What are the types of ab initio Molecular Dynamics? What are the types of pseudopotentials? What are the types of DFT? What are the ...
18
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1answer
72 views

How can very small lattices be sufficient for Quantum Monte Carlo simulations?

Quantum Monte Carlo simulations are often performed with very modest lattice sizes (such as [e-print], $64$ sites), due to their computational cost increasing exponentially with the system volume; ...
12
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2answers
96 views

Autocorrelation function problem in Monte Carlo simulation of 2D Ising model

Currently, I did a Monte Carlo simulation with the local update and Wolff cluster updated in 2D classical Ising model. I use the autocorrelation function to compare 2 different algorithm in critical ...
12
votes
2answers
57 views

In Monte Carlo: does nonequilibrium imply stationary state?

I'm currently responding to referees about a manuscript on the dynamics of the Ising model. I have been using the term nonequilibrium to refer to any state that is not characteristic of the ...
17
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2answers
91 views

How to simulate atomic scattering from solid walls at finite temperature for a particles in a box simulation?

I'm not sure if this will be considered on-topic, let's see what happens. I've asked this previously in Physics SE and it was closed as needing focus. It is now past 30 days and too late to consider ...
13
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1answer
67 views

What are the modelling techniques that can be used for simulating microstructure evolution in materials?

I am aware that the Potts Model can be used to simulate grain growth, and that Phase Field Models have also been very successful. What are the advantages and limitations of these models? What are the ...
15
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1answer
101 views

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 ...