0
votes
1answer
55 views

Failure of a simple stat mech simulation

so I did a simple simulation that I thought would yield a Boltzmann distribution, but it failed to, and I was wondering if anyone has insight into why it failed. Ok, so I had a simple discrete system ...
3
votes
0answers
207 views

Numerical problem in solving the Bogoliubov de Gennes equations- methods to solve?

I am trying to solve an assignment on solving the Bogoliubov de Gennes equations self-consistently in Matlab. BdG equations in 1-Dimension are as follows:- $$\left(\begin{array}{cc} ...
1
vote
0answers
41 views

How does the Lennard Jones Potential changes for interaction between particles of different sizes?

I am interested in incorporating a Lennard-Jones potential in a simulation. When the interaction only involves the same type of particle, with same characteristics, we can use reduced units, scaling ...
1
vote
0answers
40 views

Find out ground sates for large 2D classical spin model

Reaching the ground state of a large 2D classical spin model (e.g. classical Heisenberg model) might be a relatively difficult task while using conventional "flip/reject" Monte Carlo method. The ...
0
votes
2answers
95 views

Grand canonical ensemble with interaction, simulation doubts

First of all, this is a follow-up of my first question. The idea is the same, every state would consist of some particles in a line (with an energy associated) and the particles can not be nearer than ...
2
votes
1answer
167 views

Ising model observables

Is there a formula or equation relating $\langle E\rangle$ and $\langle M\rangle$ (average spin per site) and $\langle E^2\rangle$ to temperature $T$ for the square lattice Ising model at zero ...
1
vote
1answer
108 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 ...
1
vote
1answer
104 views

Parameter determining argon phase

Currently I am working a molecular simulation to determine phases of an argon NPT ensemble using Lennard Jones potential. Mainly I use the radial distribution function to determine solid, liquid, or ...
5
votes
3answers
2k 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
222 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 ...
8
votes
3answers
307 views

Can the Metropolis-Hastings algorithm be generalized to quantum systems?

The Metropolis-Hastings algorithm is an efficient way of simulating classical ensembles using the Monte Carlo method. Is there a generalization of this algorithm to quantum systems? What I DON'T have ...