固体量子化学:晶体的原子轨道线性组合第一性原理计算方法 下载 网盘 kindle mobi 115盘 pdf pdb rtf

固体量子化学:晶体的原子轨道线性组合第一性原理计算方法电子书下载地址
- 文件名
- [epub 下载] 固体量子化学:晶体的原子轨道线性组合第一性原理计算方法 epub格式电子书
- [azw3 下载] 固体量子化学:晶体的原子轨道线性组合第一性原理计算方法 azw3格式电子书
- [pdf 下载] 固体量子化学:晶体的原子轨道线性组合第一性原理计算方法 pdf格式电子书
- [txt 下载] 固体量子化学:晶体的原子轨道线性组合第一性原理计算方法 txt格式电子书
- [mobi 下载] 固体量子化学:晶体的原子轨道线性组合第一性原理计算方法 mobi格式电子书
- [word 下载] 固体量子化学:晶体的原子轨道线性组合第一性原理计算方法 word格式电子书
- [kindle 下载] 固体量子化学:晶体的原子轨道线性组合第一性原理计算方法 kindle格式电子书
内容简介:
It is traditional for quantum theory of molecular systems(molecular quantum chemistry) to describe the properties of amany-atom system on the grounds of in- teratomic interactionsapplying the linear combination of atomic orbitals (LCAO)approximation in the electronic-structure calculations. The basisof the theory of the electronic structure of solids is theperiodicity of the crystalline potential and Bloch- typeone-electron states, in the majority of cases approximated by alinear combina- tion of plane waves (LCPW). In a quantum chemistryof solids the LCAO approach is extended to periodic systems andmodified in such a way that the periodicity of the potential iscorrectly taken into account, but the language traditional forchemistry is used when the interatornic interaction is analyzed toexplain the properties of the crystalline solids. At first, thequantum chemistry of solids was considered simply as theenergy-band theory or the theory of the chemical bond intetrahedral semi-conductors . From the beginning of the 1970s theuse of powerful computer codes has become a common practice inmolecular quantum chemistry to predict many properties of moleculesin the first-principles LCAO calculations. In the condensed-matterstudies the accurate de*ion of the system at an atomic scalewas much less advanced .
书籍目录:
part i theory
1 introduction
2 space groups and crystalline structures
2.1 translation and point symmetry of cryst&lz
2.1.1 symmetry of molecules and crystals: similarities anddifferences
2.1.2 translation symmetry of crystals. point symmetry of bravaislattices. crystal class
2.2 space groups
2.2.1 space groups of brawis lattices. symmorphic and nonsymmorphicspace groups
2.2.2 three-periodic space groups
2.2.3 site symmetry in crystals. wyckoff positions
2.3 crystalline structures
2.3.1 crystal-structure types. structure information for computercodes
2.3.2 cubic structures: diamond, rocksalt, fluorite, zincblende,cesium chloride, cubic perovskite
2.3.3 tetragonoj structures: rutile, anatase and la~cuo4
2.3.4 orthorhombic structures: lamno3 and yba2cuso?
2.3.5 hexagonal and trigonal structures: graphite, wurtzite,corundum and scmno3
3 symmetry and localization of crystalline orbitals
3.1 translation and space symmetry of crystalline orbitals.blochfunctions
3.1.1 symmetry of molecular and crystalline orbitals
3.1.2 irreducible representations of translation group. brillouinzone
3.1.3 stars of wavevectors. little groups. fhll representations ofspace groups
3.1.4 small representations of a little group. projectiverepresentations of point groups
3.2 site symmetry and induced representations of space groups
3.2.1 induced representations of point groups. localized molecularorbitals
3.2.2 induced representations of space groups in q-basis
3.2.3 induced representations of space groups in k-basis.bandrepresentations
3.2.4 simple and composite induced representations
3.2.5 simple induced representations for cubic space groups ok,and
3.2.6 symmetry of atomic and crystalline orbitals in mgo, si andsrzro3 crystals
3.3 symmetry of localized crystalline orbitals. wannierfunctions
3.3.1 symmetry of localized orbitals and band representations ofspace groups
3.3.2 localization criteria in wannier-function generation
3.3.3 localized orbitals for valence bands: lcaoapproximation
3.3.4 variational method of localized wannier-function generationon the base of bloch functions
4 hartree-fock lcao method for periodic systems
4.1 one-electron approximation for crystals
4.1.1 one-electron and one-determinant approximations for moleculesand crystals
4.1.2 symmetry of the one-electron approximation hamiltonian
4.1.3 restricted and unrestricted hartree-fock lcao methods formolecules
4.1.4 specific features of the hartree-fock method for a cyclicmodel of a crystal
4.1.5 restricted hartree-fock lcao method for crystals
4.1.6 unrestricted and restricted open-shell hartree-fock methodsfor crystals
4.2 special points of brillouin zone
4.2.1 superceus of three-dimensional bravais lattices
4.2.2 special points of brillouin-zone generating
4.2.3 modification of the monkhorst-pack special-pointsmeshes
4.3 density matrix of crystals in the hartree-fock method
4.3.1 properites of the one-electron density matrix of acrystal
4.3.2 the one-electron density matrix of the crystal in the lcaoapproximation
4.3.3 interpolation procedure for constructing an approximatedensity matrix for periodic systems
5 electron correlations in molecules and crystals
5.1 electron correlations in molecules: post-hartree-fockmethods
5.1.1 what is the electron correlation ?
5.1.2 configuration interaction and multi-configurationself-consistent field methods
5.1.3 coupled-cluster methods
5.1.4 many-electron perturbation theory
5.1.5 local electron-correlation methods
5.2 incremental scheme for local correlation in periodicsystems
5.2.1 weak and strong electron-correlation
5.2.2 method of incfements: ground state
5.2.3 method of increments: valence-band structure andbandgap
5.3 atomic orbital laplace-transformed mp2 theory for periodicsystems
5.3.1 laplace mp2 for periodic systems: unit-cell correlationenergy
5.3.2 laplace mp2 for periodic systems:bandgap
5.4 local mp2 electron-correlation method for nonconductingcrystals
5.4.1 local mp2 equations for periodic systems
5.4.2 fitted wannier functions for periodic local correlationmethods
5.4.3 symmetry exploitation in local mp2 method for periodicsystems
6 semiempirical lcao methods for molecules and periodicsystems
6.1 extended h/ickel and mulliken-r/idenberg approximations
6.1.1 nonself-consistent extended h/ickel-tight-bindingmethod
6.1.2 iterative mulliken-r/idenberg method for crystals
6.2 zero-differential overlap approximations for molecules andcrystals
6.2.1 zero-differential overlap apl~roximations for molecules
6.2.2 complete and intermediate neglect of differential overlap forcrystals
6.3 zero-differential overlap approximation in cyclic-clustermodel
6.3.1 symmetry of cyclic-cluster model of perfect crystal
6.3.2 semiempirical lcao methods in cyclic-cluster model
6.3.3 implementation of the cyclic-clnster model in msindo andhartree-fock lcao methods
7 kohn-sham lcao method for periodic systems
7.1 foundations of the density-functional theory
7.1.1 the basic formulation of the density-functional theory
7.1.2 the kohn-sham single-particle equations
7.1.3 exchange and correlation functionals in the local densityapproximation
7.1.4 beyond the local density approximation
7.1.5 the pair density. orbital-dependent exchange-correlationfunctionals
7.2 density-functional lcao methods for solids
7.2.1 implementation of kohn-sham lcao method in crystalscalculations
7.2.2 linear-scaling dft lcao methods for solids
7.2.3 heyd-scnseria-ernzerhof screened coulomb hybridfunctional
7.2.4 are molecular exchange-correlation functionals transferableto crystals?
7.2.5 density-functional methods for strongly correlated systems:sic dft and dft+u approaches part ii applications
basis sets and pseudopotentlals in periodic lcao calculations
8.1 basis sets in the electron-structure calculations ofcrystals
8.1.1 plane waves and atomic-like basis sets. slater-typefunctions
8.1.2 molecular basis sets of gaussian-type functions
8.1.3 molecular basis sets adaptation for periodic systems
8.2 nonrelativistic effective core potentials and valence basissets
8.2.1 effective core potentials: theoretical grounds
8.2.2 gaussian form of effective core potentials and valence basissets in periodic lcao calculations
8.2.3 separable embedding potential
8.3 relativistic effective core potentials and valence basissets
8.3.1 relativistic electronic structure theory: dirac-hartree-fockand dirac-kohn-sham methods for molecules
8.3.2 relativistic effective core potentials
8.3.3 one-center restoration of electronic structure in the coreregion
8.3.4 basis sets for relativistic calculations of molecules
8.3.5 relativistic lcao methods for periodic systems lcaocalculations of perfect-crystal properties
9.1 theoretical analysis of chemical bonding in crystals
9.1.1 local properties of electronic structure in lcao hf and dftmethods for crystals and post-hf methods for molecules
9.1.2 chemical bonding in cyclic-cluster model: local properties ofcomposite crystalline oxides
9.1.3 chemical bonding in titanium oxides: periodic andmolecular-crystalline approaches
9.1.4 wannier-type atomic functions and chemical bonding incrystals
9.1.5 the localized wannier functions for valence bands: chemicalbonding in crystalline oxides
9.1.6 projection technique for population analysis of atomicorbitals. comparison of different methods of the chemical- bondingdescription in crystals
9.2 electron properties of crystals in lcao methods
9.2.1 one-electron properties: band structure, density of states,electron momentum density
9.2.2 magnetic structure of metal oxides in lcao methods: magneticphases of lamnos and scmno3 crystals
9.3 total energy and related observables in lcao methods forsolids
9.3.1 equilibrium structure and cohesive energy
9.3.2 bulk modulus, elastic constants and phase stability ofsolids: lcao ab-initio calculations
9.3.3 lattice dynamics and lcao calculations of vibrationalfrequencies
10 modeling and lcao calculations of point defects incrystals
10.1 symmetry and models of defective crystals
10.1.1 point defects in solids and their models
10.1.2 symmetry of supercell model of defective crystals
10.1.3 supercell and cyclic-clnster models of neutral and chargedpoint defects
10.1.4 molecular-cluster models of defective solids
10.2 point defects in binary oxides
10.2.1 oxygen interstitials in magnesium oxide: supercell lcaocalculations
10.2.2 neutral and charged oxygen vacancy in a1203 crystal:supercell and cyclic-clnster calculations
10.2.3 supercell modeling of metal-doped rutile tio2
10.3 point defects in perovskites
10.3.1 oxygen vacancy in srtio3
10.3.2 superceu model of fe-doped srtio3
10.3.3 modeling of solid solutions of lacsrl-cmno3
11 surface modeling in lcao calculations of metal oxides
11.1 diperiodic space groups and slab models of surfaces
11.1.1 diperiodic (layer) space groups
11.1.2 oxide-surface types and stability
11.1.3 single- and periodic-slab models of mgo and tio2surfaces
11.2 surface lcao calculations on tio2 and sno2
11.2.1 cluster models of (110) tio2
11.2.2 adsorption of water on the tio2 (rutile) (110) surface:comparison of periodic lcao-pw and embedded-cluster lcaocalculations
11.2.3 single-slab lcao calculations of bare and hydroxylated sno2surfaces
11.3 slab models of srtio3, srgro3 and lamno3 surfaces
11.3.1 hybrid hf-dft comparative study of srzro3 and srtio3 (001)surface properties
11.3.2 f center on the srtio3 (001) surface
11.3.3 slab models of lamno3 surfaces
a matrices of the symmetrical supercell transformations of 14three-dimensional bravais lattices breciprocal matrices of thesymmetric supercell transformations of the three cubic bravaislattices c computer programs for periodic calculations in basis oflocalized orbitals
references
index
作者介绍:
暂无相关内容,正在全力查找中
出版社信息:
暂无出版社相关信息,正在全力查找中!
书籍摘录:
暂无相关书籍摘录,正在全力查找中!
在线阅读/听书/购买/PDF下载地址:
原文赏析:
暂无原文赏析,正在全力查找中!
其它内容:
暂无其它内容!
网站评分
书籍多样性:6分
书籍信息完全性:9分
网站更新速度:5分
使用便利性:4分
书籍清晰度:6分
书籍格式兼容性:8分
是否包含广告:6分
加载速度:7分
安全性:5分
稳定性:6分
搜索功能:7分
下载便捷性:9分
下载点评
- 经典(398+)
- 博大精深(626+)
- 赞(166+)
- 字体合适(367+)
- 格式多(395+)
- 种类多(62+)
下载评价
- 网友 堵***格:
OK,还可以
- 网友 相***儿:
你要的这里都能找到哦!!!
- 网友 步***青:
。。。。。好
- 网友 孔***旋:
很好。顶一个希望越来越好,一直支持。
- 网友 冷***洁:
不错,用着很方便
- 网友 田***珊:
可以就是有些书搜不到
- 网友 温***欣:
可以可以可以
- 网友 国***舒:
中评,付点钱这里能找到就找到了,找不到别的地方也不一定能找到
- 网友 方***旋:
真的很好,里面很多小说都能搜到,但就是收费的太多了
- 网友 饶***丽:
下载方式特简单,一直点就好了。
- 网友 瞿***香:
非常好就是加载有点儿慢。
- 网友 堵***洁:
好用,支持
喜欢"固体量子化学:晶体的原子轨道线性组合第一性原理计算方法"的人也看了
Access2007数据库办公应用 下载 网盘 kindle mobi 115盘 pdf pdb rtf
敦煌佛影(精) 下载 网盘 kindle mobi 115盘 pdf pdb rtf
中国加入WTO经济法律调整概览 下载 网盘 kindle mobi 115盘 pdf pdb rtf
原则+混乱+爆裂 下载 网盘 kindle mobi 115盘 pdf pdb rtf
行走湖湘 下载 网盘 kindle mobi 115盘 pdf pdb rtf
2023MBA MPA MPAcc MEM管理类综合能力写作历年真题名家详解 下载 网盘 kindle mobi 115盘 pdf pdb rtf
药品GMP实务(药学类专业第2版全国医药类高职高专十三五规划教材) 下载 网盘 kindle mobi 115盘 pdf pdb rtf
愤怒的鱼儿 下载 网盘 kindle mobi 115盘 pdf pdb rtf
【华夏万卷】2021高中语文同步字帖必修上册正楷楷书周培纳硬笔新高考同步课本新教材阅读钢笔铅笔男女基础知识高中语文同步练字帖 下载 网盘 kindle mobi 115盘 pdf pdb rtf
剑桥通用五级考试FCE官方真题3(含答案) 英国剑桥大学英语考评部 外语教研 【新华书店正版图书书籍】 下载 网盘 kindle mobi 115盘 pdf pdb rtf
- 每天一堂非遗文化课 下载 网盘 kindle mobi 115盘 pdf pdb rtf
- 协和专家医学减肥处方完全执行手册 下载 网盘 kindle mobi 115盘 pdf pdb rtf
- 人卫版·2023骨外科学同步习题与全真模拟·2023新版·职称考试 下载 网盘 kindle mobi 115盘 pdf pdb rtf
- 人面狼王 9787544857253 接力出版社 周敏 下载 网盘 kindle mobi 115盘 pdf pdb rtf
- 绘图阴宅全书阴宅大全八宅明镜地理五诀白话阴宅集要寻龙点穴龙穴砂水全书葬书疑龙撼龙经入坟断地理风水吉凶 下载 网盘 kindle mobi 115盘 pdf pdb rtf
- 机器学习的煤与瓦斯突出前兆识别方法研究 下载 网盘 kindle mobi 115盘 pdf pdb rtf
- 高效纳米纤维水净化膜 下载 网盘 kindle mobi 115盘 pdf pdb rtf
- 国际人力资源管理 英文版·第3版 中国人民大学出版社 下载 网盘 kindle mobi 115盘 pdf pdb rtf
- 情绪自控力 下载 网盘 kindle mobi 115盘 pdf pdb rtf
- 90天轻松怀上健康宝宝 下载 网盘 kindle mobi 115盘 pdf pdb rtf
书籍真实打分
故事情节:6分
人物塑造:4分
主题深度:6分
文字风格:9分
语言运用:8分
文笔流畅:7分
思想传递:9分
知识深度:5分
知识广度:4分
实用性:3分
章节划分:8分
结构布局:7分
新颖与独特:3分
情感共鸣:4分
引人入胜:3分
现实相关:8分
沉浸感:3分
事实准确性:4分
文化贡献:4分