晶体包埋定位方法的比较
Comparison of localization procedures for applications in crystal embedding
摘要：
与未来的应用在量子力学嵌入在扩展系统，如晶体的目的，我们提出了一个简单的和计算效率高的方法，使建设一组非正交的高度本地化的单电子轨道周期性非金属晶体，反映其化学性质。轨道也被用来建立整个晶体的Hartree-Fock（HF）电子密度。该方法的简单性源于这样一个事实，即它不需要使用和/或修改的周期性电子结构代码，而是基于HF计算的一系列有限的集群与随后的应用程序的本地化程序来转换的HF正则分子轨道。两个极端的情况下，化学键合，离子（MgO晶体）和共价键（Si晶体），被认为是一些已知的本地化计划的应用和比较。经过一些修改，我们的方法也可以适用于非周期非金属系统。
英文摘要：
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized one-electron orbitals for periodic nonmetallic crystals which reflect their chemical nature. The orbitals are also used to build up the Hartree-Fock (HF) electron density of the entire crystals. The simplicity of the method stems from the fact that it does not require usage and/or modification of periodic electronic structure codes, and is instead based on the HF calculation of a sequence of finite clusters with subsequent application of a localization procedure to transform the HF canonical molecular orbitals. Two extreme cases of chemical bonding, ionic (MgO crystal) and covalent (Si crystal), are considered for which a number of known localization schemes are applied and compared. With some modifications our method can also be applied to nonperiodic nonmetallic systems as well.
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