1 Algorithm

An ordinary Monte Carlo (MC) algorithm is widely used to compute thermodynamic properties by averaging over the Boltzmann distribution using the Metropolis algorithm [123]. The Metropolis algorithm works by generating trial moves at random and accepting or rejecting each move based on the Boltzman probability density , where ( is the Boltzamn constant and T is the temperature). The ratio depends on the energy difference between two states, ( is the Hamiltonian of the system). In the usual Monte Carlo method for magnetic systems we generate our trial moves by drawing a vector from an isotropic normal distribution, choosing a spin at random, adding to it and normalizing the result to obtain a trial spin .

The probability density of the move depends only on the angle between and , which ensures reversibility. The variance of the distribution controls the average step size and can be chosen at will to improve the ratio of accepted to rejected moves, similarly to the MC angle in Refs. [123,124]. For our Hamiltonian, the energy difference involves only spin and few neighboring spins to which it is coupled by exchange interaction, so that the decision to accept or reject the move can be made quickly. A sequence of moves, counting null moves, constitutes a sweep (or one Monte Carlo step); we compute quantities of interest once per sweep to average them.

The constrained Monte Carlo method has been suggested by P. Asselin from Seagate technology [125,126] in relation to the necessity to model high temperature spin dynamics in the heat-assisted magnetic recording. The innovation of the constrained Monte Carlo method is to modify the elementary steps of the random walk so as to conserve the average magnetization direction . In this way we sample the Boltzmann distribution over a submanifold of the full phase space. Thus we keep the system out of thermodynamic equilibrium in a controlled manner, while allowing its microscopic degrees of freedom to thermalize.

In the constrained Monte Carlo method the trial moves act on two spins at a time. The extra degrees of freedom allow us to fix to any given unit vector, which we take here to be the positive axis since we can always reduce the problem to this case by means of a global rotation. In detail, the algorithm is the following:

1. Choose a primary spin and a compensation spin not necessarily neighbors.
2. Rotate the primary spin normally similar to normal Metropolis MC algorithm, obtaining a new spin .
3. Adjust the compensation spin's and components to preserve ,

 (57) (58)

 (59)

If the argument of the square root is negative, stop and take a null move (reject the move).
5. Compute the new magnetization,

 (60)

If , stop and take a null move.
6. Compute the energy difference .
7. Compute the acceptance probability ,

 (61)

8. Accept the move with probability or take a null move with probability .

In effect, we use the compensation spin to project the system back to its admissible manifold. The projection is not orthogonal and does not preserve measure. Consequently the Boltzmann ratio in step 7 is multiplied by a geometric correction, the ratio of two Jacobians (derived in details in Ref. [126]). The reversibility and the ergodicity of this new Monte Carlo method have been rigorously proved, see Ref. [126].

Rocio Yanes