Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
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DOI：
10.1103/physrevlett.104.136403
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发表时间：
2010-04-02
影响因子：
8.6
通讯作者：
Csanyi, Gabor
中科院分区：
文献类型：
--
作者：
Bartok, Albert P.;Payne, Mike C.;Csanyi, Gabor
我们介绍了一类原子间的潜力模型，可以自动生成的数据组成的能量和原子所经历的力，来自量子力学计算。该模型没有固定的函数形式，因此能够模拟复杂的势能景观。它们可以通过更多的数据系统地改进。我们将该方法应用于大块晶体，并通过计算高温下的性质来测试它。使用原子间势来产生这样的计算所需的长分子动力学轨迹节省了计算成本的数量级。
We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanical calculations. The models do not have a fixed functional form and hence are capable of modeling complex potential energy landscapes. They are systematically improvable with more data. We apply the method to bulk crystals, and test it by calculating properties at high temperatures. Using the interatomic potential to generate the long molecular dynamics trajectories required for such calculations saves orders of magnitude in computational cost.