Sparse representation for a potential energy surface
Sparse representation for a potential energy surface
复制标题
势能面的稀疏表示
DOI：
--
复制
发表时间：
2014
期刊：
影响因子：
--
通讯作者：
I. Tanaka
中科院分区：
文献类型：
--
作者：
Atsuto Seko;Akira Takahashi;I. Tanaka
我们提出了一个简单的计划来估计势能面（PES）的准确性可以很容易地控制和改进的密度泛函理论（DFT）计算的水平。它是基于一个模型选择的框架内的线性回归使用最小绝对收缩和选择算子（LASSO）技术。基函数是从系统的候选函数的大集合中选择的。PES的稀疏性显著降低了分子动力学模拟中能量和力评估的计算需求，而不损失精度。该方案的实用性是很好地证明了用于描述元素金属钠和镁。
We propose a simple scheme to estimate potential energy surface (PES) with which the accuracy can be easily controlled and improved up to the level of the density functional theory (DFT) calculations. It is based on a model selection within the framework of linear regression using the least absolute shrinkage and selection operator (LASSO) technique. Basis functions are selected from a systematic large set of candidate functions. The sparsity of PES significantly reduces the computational demands for evaluation of the energy and the force in molecular dynamics simulations without losing the accuracy. The usefulness of the scheme is well demonstrated for describing elemental metals of Na and Mg.