分子和固体中的电子关联（第3版）

分子和固体中的电子关联（第3版）

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作者: [德] 福尔德（Fulde P.）著

出版社: 世界图书出版公司

出版时间: 2011-04

版次: 1

ISBN: 9787510033049

定价: 69.00

装帧: 平装

开本: 24开

纸张: 胶版纸

页数: 480页

正文语种: 英语

分类: 自然科学

28人买过

《分子和固体中的电子关联（第3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。 1.Introduction

2.Theindependent-electronapproximation
2.1Startinghamiltonian
2.2Basisfunctionsandbasissets
2.3Self-consistentfieldapproximation
2.4Simplifiedscfcalculationalschemes
2.4.1semi-empiricalscfmethods
2.4.2Pseudopotentials
2.5Koopmans'theorem
2.6Homogeneouselectrongas
2.7Localexchangepotential-thexamethod
2.8Shortcomingsoftheindependent-electronapproximation
2.9Unrestrictedscfapproximation

3.Densityfunctionaltheory
3.1Thomas-fermimethod
3.2Hohenberg-kohn-shamtheory
3.3Local-densityapproximation
3.4Resultsforatoms,molecules,andsolids
3.5Extensionsandlimitations

4.Quantum-chemicalapproachtoelectroncorrelations
4.1Configurationinteractions
4.1.1Localandlocalizedorbitals
4.1.2Selectionofdoublesubstitutions
4.1.3Multireferenceci
4.2Many-bodyperturbationtheory

5.Cumulants,partitioning,andprojections
5.1Cumulantrepresentation
5.1.1Ground-stateenergy
5.1.2Perturbationexpansion
5.2Projectionandpartitioningtechniques
5.2.1Coupled-electron-pairapproximations
5.2.2Projectionsbasedonlocaloperators
5.2.3Methodofincrements
5.3Coupled-clustermethod
5.4Comparisonwithvarioustrialwavefunctions
5.5Simplifiedcorrelationcalculations

6.Excitedstates
6.1Cicalculationsandbasissetrequirements
6.2Excitationenergiesintermsofcumulants
6.3Green'sfunctionmethod
6.3.1Perturbationexpansions
6.3.2Theprojectionmethod
6.4Localoperators

7.Finite-temperaturetechniques
7.1Approximationsforthermodynamicquantities
7.1.1Temperaturegreen'sfunction
7.1.2Theprojectionmethodfort4:0
7.2Functional-integralmethod
7.2.1Staticapproximation
7.3Montecarlomethods
7.3.1Samplingtechniques
7.3.2Ground-stateenergy

8.Correlationsinatomsandmolecules
8.1Atoms
8.2Hydrocarbonmolecules
8.2.1Analyticexpressionsforcorrelation-energycontributions
8.2.2Simplifiedcorrelationcalculations
8.3Moleculesconsistingoffirst-rowatoms
8.4Strengthofcorrelationsindifferentbonds
8.5Polymers
8.5.1Polyethylene
8.5.2Polyacetylene
8.6Photoionizationspectra

9.Semiconductorsandinsulators
9.1Ground-statecorrelations
9.1.1Semi-empiricalcorrelationcalculations
9.1.2Abinitiocalculations
9.2Excitedstates
9.2.1Roleofnonlocalexchange
9.2.2Theenergygapproblem
9.2.3Hedin'sgwapproximation

10.Homogeneousmetallicsystems
11.Transitionmetals
12.Stronglycorrelatedelectrons
13.Heavy-fermionsystems
14.Superconductivityandthehigh-tcmaterials

Appendix
References
Subjectindex
内容简介:
《分子和固体中的电子关联（第3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.Theindependent-electronapproximation
2.1Startinghamiltonian
2.2Basisfunctionsandbasissets
2.3Self-consistentfieldapproximation
2.4Simplifiedscfcalculationalschemes
2.4.1semi-empiricalscfmethods
2.4.2Pseudopotentials
2.5Koopmans'theorem
2.6Homogeneouselectrongas
2.7Localexchangepotential-thexamethod
2.8Shortcomingsoftheindependent-electronapproximation
2.9Unrestrictedscfapproximation

3.Densityfunctionaltheory
3.1Thomas-fermimethod
3.2Hohenberg-kohn-shamtheory
3.3Local-densityapproximation
3.4Resultsforatoms,molecules,andsolids
3.5Extensionsandlimitations

4.Quantum-chemicalapproachtoelectroncorrelations
4.1Configurationinteractions
4.1.1Localandlocalizedorbitals
4.1.2Selectionofdoublesubstitutions
4.1.3Multireferenceci
4.2Many-bodyperturbationtheory

5.Cumulants,partitioning,andprojections
5.1Cumulantrepresentation
5.1.1Ground-stateenergy
5.1.2Perturbationexpansion
5.2Projectionandpartitioningtechniques
5.2.1Coupled-electron-pairapproximations
5.2.2Projectionsbasedonlocaloperators
5.2.3Methodofincrements
5.3Coupled-clustermethod
5.4Comparisonwithvarioustrialwavefunctions
5.5Simplifiedcorrelationcalculations

6.Excitedstates
6.1Cicalculationsandbasissetrequirements
6.2Excitationenergiesintermsofcumulants
6.3Green'sfunctionmethod
6.3.1Perturbationexpansions
6.3.2Theprojectionmethod
6.4Localoperators

7.Finite-temperaturetechniques
7.1Approximationsforthermodynamicquantities
7.1.1Temperaturegreen'sfunction
7.1.2Theprojectionmethodfort4:0
7.2Functional-integralmethod
7.2.1Staticapproximation
7.3Montecarlomethods
7.3.1Samplingtechniques
7.3.2Ground-stateenergy

8.Correlationsinatomsandmolecules
8.1Atoms
8.2Hydrocarbonmolecules
8.2.1Analyticexpressionsforcorrelation-energycontributions
8.2.2Simplifiedcorrelationcalculations
8.3Moleculesconsistingoffirst-rowatoms
8.4Strengthofcorrelationsindifferentbonds
8.5Polymers
8.5.1Polyethylene
8.5.2Polyacetylene
8.6Photoionizationspectra

9.Semiconductorsandinsulators
9.1Ground-statecorrelations
9.1.1Semi-empiricalcorrelationcalculations
9.1.2Abinitiocalculations
9.2Excitedstates
9.2.1Roleofnonlocalexchange
9.2.2Theenergygapproblem
9.2.3Hedin'sgwapproximation

10.Homogeneousmetallicsystems
11.Transitionmetals
12.Stronglycorrelatedelectrons
13.Heavy-fermionsystems
14.Superconductivityandthehigh-tcmaterials

Appendix
References
Subjectindex

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分子和固体中的电子关联（第3版）

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