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分子和固体中的电子关联

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版次：1
页数：
字数：
印刷时间：2011年04月01日
开本：12k
纸张：胶版纸
包装：平装
是否套装：否
国际标准书号ISBN：9787510033049

作者:(德)福尔德出版社:世界图书出版公司出版时间:2011年04月

内容简介

　　《分子和固体中的电子关联(英文版)》用独特的方法讲述分子和固体中的电子关联。分子和固体中的电子关联性为量子化学和固态物理学架起了一座桥梁，书中前半部分新概念的讲述为了很好的处理多体和关联效应，结合标准量子化学方法的映射技巧，格林函数方法和monte-carlo技巧；后半部分讲述了在分子、半导体、过渡金属、重费米体系和新高-tc超导材料中的应用。目次：导论；独立电子逼近；密度函数理论；电子相关的量子化学方法；累积量，划分和映射；兴奋状态；有限温度技巧；原子和分子相关；半导体和绝缘体；同质金属系统；过渡金属；强关联电子；重费米体系；超导和高-tc材料。
　　读者对象：物理专业的研究生，教师和材料科学相关的专业人士。

目　　录

1.introduction
2.the independent-electron approximation
2.1 starting hamiltonian
2.2 basis functions and basis sets
2.3 self-consistent field approximation
2.4 simplified scf calculational schemes
2.4.1 semi-empirical scf methods
2.4.2 pseudopotentials
2.5 koopmans' theorem
2.6 homogeneous electron gas
2.7 local exchange potential - the xa method
2.8 shortcomings of the independent-electron approximation
2.9 unrestricted scf approximation
3.density functional theory

1.introduction 
2.the independent-electron approximation 
2.1 starting hamiltonian 
2.2 basis functions and basis sets 
2.3 self-consistent field approximation 
2.4 simplified scf calculational schemes 
2.4.1 semi-empirical scf methods 
2.4.2 pseudopotentials 
2.5 koopmans' theorem 
2.6 homogeneous electron gas 
2.7 local exchange potential - the xa method 
2.8 shortcomings of the independent-electron approximation 
2.9 unrestricted scf approximation 
3.density functional theory 
3.1 thomas-fermi method 
3.2 hohenberg-kohn-sham theory 
3.3 local-density approximation 
3.4 results for atoms, molecules, and solids 
3.5 extensions and limitations 
4.quantum-chemical approach to electron correlations 
4.1 configuration interactions 
4.1.1 local and localized orbitals 
4.1.2 selection of double substitutions 
4.1.3 multireference ci 
4.2 many-body perturbation theory 
5.cumulants, partitioning, and projections 
5.1 cumulant representation 
5.1.1 ground-state energy 
5.1.2 perturbation expansion 
5.2 projection and partitioning techniques 
5.2.1 coupled-electron-pair approximations 
5.2.2 projections based on local operators 
5.2.3 method of increments 
5.3 coupled-cluster method 
5.4 comparison with various trial wavefunctions 
5.5 simplified correlation calculations 
6.excited states 
6.1 ci calculations and basis set requirements 
6.2 excitation energies in terms of cumulants 
6.3 green's function method 
6.3.1 perturbation expansions 
6.3.2 the projection method 
6.4 local operators 
7.finite-temperature techniques 
7.1 approximations for thermodynamic quantities 
7.1.1 temperature green's function 
7.1.2 the projection method for t 4:0 
7.2 functional-integral method 
7.2.1 static approximation 
7.3 monte carlo methods 
7.3.1 sampling techniques 
7.3.2 ground-state energy 
8.correlations in atoms and molecules 
8.1 atoms 
8.2 hydrocarbon molecules 
8.2.1 analytic expressions for correlation-energy
contributions 
8.2.2 simplified correlation calculations 
8.3 molecules consisting of first-row atoms 
8.4 strength of correlations in different bonds 
8.5 polymers 
8.5.1 polyethylene 
8.5.2 polyacetylene 
8.6 photoionization spectra 
9.semiconductors and insulators 
9.1 ground-state correlations 
9.1.1 semi-empirical correlation calculations 
9.1.2 ab initio calculations 
9.2 excited states 
9.2.1 role of nonlocal exchange 
9.2.2 the energy gap problem 
9.2.3 hedin's gw approximation 
10.homogeneous metallic systems 
10.1 fermi-liquid approach 
10.2 charge screening and the random-phase approximation 
10.3 spin fluctuations 
11.transition metals 
11.1 correlated ground state 
11.2 excited states 
11.3 finite temperatures 
11.3.1 single-site approximation 
11.3.2 two-sites approximation 
11.3.3 beyond the static approximation 
12.strongly correlated electrons 
12.1 molecules 
12.2 anderson hamiltonian 
12.2.1 calculation of the ground-state energy 
12.2.2 excited states 
12.2.3 noncrossing approximation 
12.3 effective exchange hamiltonian 
12.3.1 schrieffer-wolff transformation 
12.3.2 kondo divergency 
12.3.3 fermi-liquid description 
12.4 magnetic impurity in a lattice of strongly correlated
electrons 
12.5 hubbard hamiltonian 
12.5.1 ground-state: gutzwiller's wavefunction and spin-density
wave state 
12.5.2 excitation spectrum 
12.5.3 the limits of one dimension and infinite dimensions 
12.6 the t - j model 
12.7 slave bosons in the mean-field approximation 
12.8 kanamori's t-matrix approach 
13.heavy-fermion systems 
13.1 the fermi surface and quasiparticle excitations 
13.1.1 large versus small fermi surface 
13.2 model hamiltonian and slave bosons 
13.3 application of the noncrossing approximation 
13.4 variational wavefunctions 
13.5 quasiparticle interactions 
13.6 quasiparticle-phonon interactions based on strong
correlations 
14.superconductivity and the high-te materials 
14.1 the superconducting state 
14.1.1 pair states 
14.1.2 bcs ground state 
14.1.3 pair breaking 
14.2 electronic properties of the high-tc materials 
14.2.1 electronic excitations in the cu-o planes 
14.2.2 calculation of the spectral weight by projection
techniques 
14.2.3 size of the fermi surface 
14.3 other properties of the cuprates 
14.3.1 loss of antiferromagnetic order 
14.3.2 optical conductivity 
14.3.3 magnetic response 
14.4 heavy fermions in nd2_xcexcuo4 
appendix 
a.relation between exc[p] and the pair distribution function 
b.derivation of several relations involving cumulants 
c.projection method of mori and zwanzig 
d.cross:over from weak to strong correlations 
e.derivation of a general form for ω） 
f.hund's rule correlations 
g.cumulant representation of expectation values and correlation
functions 
h.diagrammatic representation of certain expectation values 
i.derivation of the quasiparticle equation 
j.coherent-potential approximation 
k.derivation of the nca equations 
l.ground-state energy of a heisenberg antiferromagnet on a square
lattice 
m.the lanczos method 
references 
subject index

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