Iteration calculation for path probability method with spin kinetics
Iteration calculation for path probability method with spin kinetics
复制标题
自旋动力学路径概率法的迭代计算
DOI：
10.1103/physrevb.72.104109
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发表时间：
2005
影响因子：
3.7
通讯作者：
M. Ohno
中科院分区：
文献类型：
--
作者：
M. Ohno
我们提出了自然迭代方法来求解具有自旋翻转动力学的路径概率方法中的一组联立方程。演示了对和四面体近似的公式。证明了路径概率函数总是随着迭代的进行而增大，这保证了迭代总是收敛于路径概率函数的最大值。而且，在稳态下，本方法中的路径变量的叠加表达式可以简化为聚类变异方法中的聚类概率的叠加表达式。本方法适用于计算 1:1 化学计量的无序-$L{1}_{0}$ 转变，PPM 计算表明在 $L{1}_{0}$ 有序过程中 $L{1}_{2}$ 有序相的瞬时形成。
We present natural iteration method for solving a set of simultaneous equations in the path probability method with spin flipping kinetics. The formulations for the pair and the tetrahedron approximations are demonstrated. It is proved that the path probability function always increases as iteration proceeds, which assures that iteration always converges to a maximum of the path probability function. Also, in the steady state, the superposition expression for path variables in the present method can be reduced to the one for the cluster probabilities in the cluster variation method. The present method is applied to the calculation for the disorder-$L{1}_{0}$ transition at 1:1 stoichiometry and the PPM calculation demonstrates a transient formation of $L{1}_{2}$ ordered phase during $L{1}_{0}$ ordering process.