Unrestricted Hartree-Fock approach to cluster calculations. II. Interaction of cluster and environment
Unrestricted Hartree-Fock approach to cluster calculations. II. Interaction of cluster and environment
复制标题
无限制的 Hartree-Fock 聚类计算方法。
DOI：
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发表时间：
1978
期刊：
影响因子：
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通讯作者：
D. L. Klein
中科院分区：
文献类型：
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作者：
A. Kunz;D. L. Klein
一个从头算的方法来确定适当的潜在嵌入集群，以模拟一个更大的系统。对于离子和共价体系，简单的近似，提出了更一般的理论通过系统的简化。还可以看出，对于金属系统来说，没有获得这样的减少。使用目前的方法为LiF模拟的Li/sub 6/F集群所获得的结果进行了对比，使用更传统的沃森球环境和自由空间边界条件。
An ab initio approach to determining the appropriate potential in which to embed a cluster in order to simulate a larger system is proposed. For ionic and covalent systems, simple approximations are presented as obtained by systematic simplifications of the more general theory. It is also seen that for metallic systems such a reduction is not obtained. The results obtained using the current approach for LiF simulated by a Li/sub 6/F cluster are contrasted to those obtained using a more conventional Watson-sphere environment and also free-space boundary conditions.