Syuhada Ibnu, Hauwali Nikodemus Umbu Janga, Rosikhin Ahmad, Sustini Euis, Noor Fatimah Arofiati, Winata Toto
Physics of Electronic Materials Research Division, Department of Physics, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jalan Ganesha 10, Bandung, 40132, Indonesia.
Sci Rep. 2021 Feb 11;11(1):3674. doi: 10.1038/s41598-020-80217-0.
In this work, we present the bond order redefinition needed to reduce the inherent noise in order to enhance the accuracy of molecular dynamics simulations. We propose defining the bond order as a fraction of energy distribution. It happens due to the character of the material in nature, which tries to maintain its environment. To show the necessity, we developed a factory empirical interatomic potential (FEIP) for carbon that implements the redefinition with a short-range interaction approach. FEIP has been shown to enhance the accuracy of the calculation of lattice constants, cohesive energy, elastic properties, and phonons compared to experimental data, and can even be compared to other potentials with the long-range interaction approach. The enhancements due to FEIP can reduce the inherent noise, then provide a better prediction of the energy based on the behaviour of the atomic environment. FEIP can also transform simple two-body interactions into many-body interactions, which is useful for enhancing accuracy. Due to implementing the bond order redefinition, FEIP offers faster calculations than other complex interatomic potentials.
在这项工作中，我们提出了为降低固有噪声从而提高分子动力学模拟准确性所需的键序重新定义。我们建议将键序定义为能量分布的一部分。这是由于自然界中物质的特性导致的，物质会试图维持其环境。为了说明其必要性，我们开发了一种用于碳的工厂经验原子间势（FEIP），它采用短程相互作用方法来实现这种重新定义。与实验数据相比，FEIP已被证明能提高晶格常数、内聚能、弹性性质和声子计算的准确性，甚至可以与采用长程相互作用方法的其他势进行比较。FEIP带来的改进可以降低固有噪声，进而基于原子环境的行为对能量做出更好的预测。FEIP还可以将简单的两体相互作用转变为多体相互作用，这有助于提高准确性。由于实施了键序重新定义，FEIP比其他复杂的原子间势计算速度更快。
