| 查看: 1073 | 回复: 5 | ||
| 【奖励】 本帖被评价4次，作者gaofree增加金币 3.5 个 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[资源]
【分享】Springer, 2007 Quantum Chemistry of Solids[无重复]
|
||
|
搜索发现站内连接都失效了。 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. http://ifile.it/y8dlcew/72494.rar RAR archive password: twilightzone http://ifile.it/b5r71d6/quantum_chemistry_of_solids_3540487468.rar http://d.namipan.com/d/0005e8bad3ef09122947034ee3825e338b70f039a5a05300 [ Last edited by gaofree on 2010-5-15 at 19:56 ] |
回复此楼» 猜你喜欢
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有7人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有3人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有6人回复
-
基础研究怎么拉横向，学校到款任务越来越多，难以完成 拉横向，都有哪些途径啊
已经有6人回复
-
HXDI做水性聚氨酯乳液，是不是特别容易出渣
已经有3人回复
-
小木虫看见有人已经知道结果了
已经有19人回复
-
2026年国自然面上资助率
已经有8人回复
-
系统今天又提示维护了，估计离放榜不远了
已经有15人回复
-
微信指数没变化，科研之友没阅读
已经有17人回复
-
申请2027年材料/化学类博士
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
3楼2010-05-15 20:33:35
5楼2010-07-03 16:03:55
15