Tagged Questions
1
vote
1answer
62 views
Deriving the change in the Helmholtz free energy in the context of the free energy perturbation method
I am reading Free Energy Calculations: Theory and Applications in Chemistry and Biology by Chipot and Pohorille. At the beginning of the text (page 19, for example), the authors define the Helmholtz ...
2
votes
1answer
86 views
Local minima in Ising model in a Monte Carlo simulation
Is there any way to check whether in a Monte Carlo simulation using Ising model is stuck in any (false) local minima of energy or not, particularly in 3D system ?
2
votes
2answers
86 views
Erogodicity in a Monte Carlo simulation
Q1: What is the ergodicity and ergodicity breaking in a Monte Carlo simulation of a statistical physics problem?
Q2: How does one ensure that the ergodicity is maintained ?
4
votes
3answers
911 views
Why is the canonical ($NVT$) ensemble often used for (classical) molecular dynamics (MD) simulations?
Molecular dynamics (MD) simulation is a common approach to the (classical) many-body problem. It relies on integration of Newton's equations of motion to simulate the trajectories of many (e.g., ...
1
vote
1answer
174 views
Numerical algorithms to generate a random wavefunction from a thermal ensemble
I am seeking an algorithm to generate a random wavefunction = $\sum {c_i |\varphi _i\rangle }$ from a thermal ensemble, whose density matrix $\rho \sim e^{-\beta H}$, without the need to diagonalize ...
13
votes
2answers
33 views
Sampling typical clusters between distant points in subcritical percolation
I have on several occasions wondered how one might proceed in order to sample large subcritical Bernoulli bond-percolation clusters, say on the square lattice.
More precisely, let's consider the ...
