Combining ab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs
Combining ab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs
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将从头计算技术与分析势函数相结合进行大型系统的结构预测：结晶二氧化硅多晶型物的方法和应用
DOI：
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发表时间：
1997
影响因子：
3
通讯作者：
J. Sauer
中科院分区：
文献类型：
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作者：
Uwe Eichler;C. Kölmel;J. Sauer
提出了一种将量子力学从头算技术与解析势函数方法相结合的计算方案。该方案设计用于结构优化，也适用于分子动力学模拟。它的实施涵盖了分子系统和周期系统。环原子的问题可以通过减法来解决，该减法对于任何方法的组合都很容易实现。作为第一个应用，致密和微孔二氧化硅多晶型被研究。Hartree-Fock方法结合了力场和离子对壳层模型势。与单独使用力场或壳层模型势的晶格能量最小化以及自由团簇优化和保持团簇外部不变的优化进行了比较。©1997 John Wiley&Sons，Inc.
A computational scheme is presented which combines quantum mechanical ab initio techniques with methods using analytical potential functions. The scheme is designed for use in structure optimizations and is also applicable to molecular dynamics simulations. The implementation covers both molecular and periodic systems. The problem of the link atoms is solved by a subtraction scheme which is easily implemented for any combination of methods. As a first application dense and microporous silica polymorphs are studied. The Hartree‐Fock method is combined with both a force field and an ion pair shell model potential. Comparison is made with lattice energy minimizations which use the force field or the shell model potential alone as well as with free cluster optimizations and optimizations in which the outer part of the cluster is kept fixed. © 1997 by John Wiley & Sons, Inc.