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Many-body expansion of the Fock matrix in the fragment molecular orbital method
The Journal of Chemical Physics ( IF 4.4 ) Pub Date : 2017-09-13 , DOI: 10.1063/1.5001018
Dmitri G. Fedorov , Kazuo Kitaura

A many-body expansion of the Fock matrix in the fragment molecular orbital method is derived up to three-body terms for restricted Hartree-Fock and density functional theory in the atomic orbital basis and compared to the expansion in the basis of fragment molecular orbitals (MOs). The physical nature of many-body corrections is revealed in terms of charge transfer terms. An improvement of the fragment MO expansion is proposed by adding exchange to the embedding. The accuracy of all developed methods is demonstrated in comparison to unfragmented results for polyalanines, a water cluster, Trp-cage (PDB: 1L2Y) and crambin (PDB: 1CRN) proteins, a zeolite cluster, a Si nano-wire, and a boron nitride ribbon. The physical nature of metallicity is discussed, and it is shown what kinds of metallic systems can be treated by fragment-based methods. The density of states is calculated for a fully closed and a partially open nano-ring of boron nitride with a diameter of 105 nm.

中文翻译:

碎片分子轨道方法中的Fock矩阵的多体展开

碎片分子轨道方法中Fock矩阵的多体展开是基于原子轨道基础上受限的Hartree-Fock和密度泛函理论的三体项导出的,并与片段分子轨道基础上的展开进行了比较( MOs)。多体校正的物理性质是根据​​电荷转移条件揭示的。通过增加嵌入的交换,提出了片段MO扩展的改进。与聚丙氨酸,水簇,Trp-笼(PDB:1L2Y)和Crambin(PDB:1CRN)蛋白,沸石簇,Si纳米线和硼的无碎片化结果相比,可以证明所有开发方法的准确性。氮化物带。讨论了金属性的物理性质,并显示了可以通过基于碎片的方法处理哪些类型的金属系统。
更新日期:2017-09-14
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