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北京石油化工学院2026年研究生招生接收调剂公告
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gaofree

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[资源] 【分享】Springer, 2007 Quantum Chemistry of Solids[无重复]

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Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences)
By Robert A. Evarestov
    * Publisher:   Springer
    * Number Of Pages:   560
    * Publication Date:   2007-05-07


Book Description:
Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion of the results of some supercell calculations of point defects in non-metallic solids and of the crystalline surfaces electronic structure illustrates the efficiency of LCAO method for solids.
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[ Last edited by gaofree on 2010-5-15 at 19:56 ]
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ice_rain

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gaofree 为啥不早发,我今天刚100金币买了,你就发上来了啊。太及时了啊。哈哈。
3楼2010-05-15 20:33:35
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gongchangjie

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thanks for sharing
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2010-07-03 15:44   回复  
 
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