A first principles based polarizable O(N) interatomic force field for bulk silica.
A first principles based polarizable O(N) interatomic force field for bulk silica.
复制标题
基于第一原理的块状二氧化硅的可极化 O(N) 原子间力场。
作者：
J. Kermode;S. Cereda;Paul Tangney;A. Vita
我们提出了一个重新制定的Tangney-Scandolo原子间力场的二氧化硅[J. Chem. Phys. 117，8898（2002）]，其中删除了执行埃瓦尔德求和的要求。我们使用Yukawa因子来筛选静电相互作用，并使用截止距离将原子间势范围限制在10 μ m左右。进行了重新参数化的潜力，拟合密度泛函理论计算的数据。这些计算是在局部密度近似下进行的，因为我们发现，这种功能的选择导致更好地匹配石英和无定形二氧化硅的实验结构和弹性性质，而不是用于参数化原始Tangney-Scandolo力场的广义梯度近似方法。由此产生的O（N）方案使得用适度的计算资源来模拟数十万个原子成为可能，而不会影响力场的准确性。通过计算α-石英和无定形二氧化硅的结构、弹性、振动和热力学性质，验证了新势。
We present a reformulation of the Tangney-Scandolo interatomic force field for silica [J. Chem. Phys. 117, 8898 (2002)], which removes the requirement to perform an Ewald summation. We use a Yukawa factor to screen electrostatic interactions and a cutoff distance to limit the interatomic potential range to around 10 Å. A reparametrization of the potential is carried out, fitting to data from density functional theory calculations. These calculations were performed within the local density approximation since we find that this choice of functional leads to a better match to the experimental structural and elastic properties of quartz and amorphous silica than the generalized gradient approximation approach used to parametrize the original Tangney-Scandolo force field. The resulting O(N) scheme makes it possible to model hundreds of thousands of atoms with modest computational resources, without compromising the force field accuracy. The new potential is validated by calculating structural, elastic, vibrational, and thermodynamic properties of α-quartz and amorphous silica.
影响因子：
64.8
作者：
Kermode, J. R.;Albaret, T.;De Vita, A.
通讯作者：
De Vita, A.