Hunjan J S, Sarkar S, Ramaswamy R
School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110 067, India.
Phys Rev E Stat Nonlin Soft Matter Phys. 2002 Oct;66(4 Pt 2):046704. doi: 10.1103/PhysRevE.66.046704. Epub 2002 Oct 24.
Locating the global minimum of a complex potential energy surface is facilitated by considering a homotopy, namely, a family of surfaces that interpolate continuously from an arbitrary initial potential to the system under consideration. Different strategies can be used to follow the evolving minima. It is possible to enhance the probability of locating the global minimum through a heuristic choice of interpolation schemes and parameters, and the continuously evolving potential landscape reduces the probability of trapping in local minima. In application to a model problem, finding the ground-state configuration and the energy of rare-gas (Lennard-Jones) atomic clusters, we demonstrate the utility and the efficacy of this method.
通过考虑同伦，即从任意初始势能连续插值到所考虑系统的一族曲面，有助于找到复杂势能面的全局最小值。可以使用不同的策略来追踪不断演化的最小值。通过对插值方案和参数进行启发式选择，有可能提高找到全局最小值的概率，并且不断演化的势能景观降低了陷入局部最小值的概率。在应用于一个模型问题，即寻找稀有气体（ Lennard-Jones）原子团簇的基态构型和能量时，我们证明了该方法的实用性和有效性。
