Bogdan Tetyana V, Wales David J, Calvo Florent
University Chemical Laboratories, Lensfield Road, Cambridge CB2 1EW, UK.
J Chem Phys. 2006 Jan 28;124(4):044102. doi: 10.1063/1.2148958.
We present a "basin-sampling" approach for calculation of the potential energy density of states for classical statistical models. It combines a Wang-Landau-type uniform sampling of local minima and a novel approach for approximating the relative contributions from local minima in terms of the volumes of basins of attraction. We have employed basin-sampling to study phase changes in atomic clusters modeled by the Lennard-Jones potential and for ionic clusters. The approach proves to be efficient for systems involving broken ergodicity and has allowed us to calculate converged heat capacity curves for systems that could previously only be treated using the harmonic superposition approximation. Benchmarks are also provided by comparison with parallel tempering and Wang-Landau simulations, where these proved feasible.
我们提出了一种“盆地采样”方法，用于计算经典统计模型的势能态密度。该方法结合了王-兰道型局部极小值的均匀采样，以及一种根据吸引盆体积近似局部极小值相对贡献的新方法。我们已采用盆地采样来研究由 Lennard-Jones 势建模的原子团簇和离子团簇中的相变。该方法对于涉及遍历性破坏的系统被证明是有效的，并且使我们能够计算那些以前只能使用谐波叠加近似处理的系统的收敛热容量曲线。在可行的情况下，还通过与并行回火和王-兰道模拟进行比较提供了基准。
