Cavendish Laboratory, University of Cambridge, J J Thomson Avenue, Cambridge, CB3 0HE, United Kingdom.
Phys Rev Lett. 2010 Apr 2;104(13):136403. doi: 10.1103/PhysRevLett.104.136403. Epub 2010 Apr 1.
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.
我们介绍了一类原子间势模型，这类模型可以从由原子经历的能量和力组成的数据中自动生成，这些数据是从量子力学计算中推导出来的。这些模型没有固定的函数形式，因此能够对复杂的势能景观进行建模。随着更多数据的加入，模型可以得到系统地改进。我们将该方法应用于体晶体，并通过计算高温下的性质来对其进行测试。使用原子间势来生成此类计算所需的长分子动力学轨迹，可以将计算成本节省几个数量级。
