FORCE-FIELDS FOR SILICAS AND ALUMINOPHOSPHATES BASED ON ABINITIO CALCULATIONS
FORCE-FIELDS FOR SILICAS AND ALUMINOPHOSPHATES BASED ON ABINITIO CALCULATIONS
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DOI：
10.1103/physrevlett.64.1955
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发表时间：
1990-04-16
影响因子：
8.6
通讯作者：
VANSANTEN, RA
中科院分区：
文献类型：
--
作者：
VANBEEST, BWH;KRAMER, GJ;VANSANTEN, RA
我们通过对小团簇的从头计算来解决寻找二氧化硅原子间力场的问题。结果表明，仅根据簇数据无法确定力场；将整体系统信息纳入力场仍然至关重要。考虑到这一点，我们根据微观（从头开始）和宏观（实验）数据推导出力场。该力场结合了准确性和向其他多晶型物的可转移性。还证明了参数化其他元素的可能性。
We address the problem of finding interatomic force fields for silicas from ab initio calculations on small clusters. It is shown that the force field cannot be determined from cluster data alone; incorporation of bulk-system information into the force field remains essential. Bearing this in mind, we derive a force field based on both microscopic (ab initio) and macroscopic (experimental) data. This force field combines accuracy with transferability to other polymorphs. The possibility of parametrizing other elements is also demonstrated.