24小时热门版块排行榜

返回列表

【奖励】本帖被评价37次，作者pkusiyuan增加金币 29.6 个

pkusiyuan

银虫 (正式写手)

应助: 0 (幼儿园)
金币: 15204.9
帖子: 773
在线: 130小时
虫号: 3451204

[资源] Cambridge2009Many Body Methods in chemistry and physics

Contents
Preface page xi
1 Introduction 1
1.1 Scope 1
1.2 Conventions and notation 2
1.3 The independent-particle approximation 3
1.4 Electron correlation 7
1.5 Configuration interaction 9
1.6 Motivation 10
1.7 Extensivity 11
1.8 Disconnected clusters and extensivity 15
2 Formal perturbation theory 18
2.1 Background 18
2.2 Classical derivation of Rayleigh–Schr¨odinger
perturbation theory 18
2.3 Projection operators 27
2.4 General derivation of formal time-independent
perturbation theories 29
2.5 Similarity transformation derivation of the formal
perturbation equations and quasidegenerate PT 46
2.6 Other approaches 53
3 Second quantization 54
3.1 Background 54
3.2 Creation and annihilation operators 55
3.3 Normal products and Wick’s theorem 67
3.4 Particle–hole formulation 71
3.5 Partitioning of the Hamiltonian 75
vii
viii Contents
3.6 Normal-product form of the quantum-mechanical
operators 80
3.7 Generalized time-independent Wick’s theorem 85
3.8 Evaluation of matrix elements 86
4 Diagrammatic notation 90
4.1 Time ordering 90
4.2 Slater determinants 91
4.3 One-particle operators 92
4.4 Two-particle operators 111
5 Diagrammatic expansions for perturbation theory 130
5.1 Resolvent operator and denominators 130
5.2 First-order energy 131
5.3 Second-order energy 131
5.4 Third-order energy 132
5.5 Conjugate diagrams 134
5.6 Wave-function diagrams 135
5.7 Fourth-order energy 138
5.8 Linked-diagram theorem 152
5.9 Numerical example 153
5.10 Unlinked diagrams and extensivity 156
6 Proof of the linked-diagram theorem 165
6.1 The factorization theorem 165
6.2 The linked-diagram theorem 172
7 Computational aspects of MBPT 177
7.1 Techniques of diagram summation 177
7.2 Factorization of fourth-order quadruple-excitation
diagrams 180
7.3 Spin summations 182
8 Open-shell and quasidegenerate perturbation theory 185
8.1 Formal quasidegenerate perturbation theory (QDPT) 185
8.2 The Fermi vacuum and the model states 192
8.3 Normal-product form of the generalized Bloch equations 194
8.4 Diagrammatic notation for QDPT 195
8.5 Schematic representation of the generalized Bloch
equation 198
8.6 Level-shift and wave-operator diagrams 203
8.7 Incomplete model space 227
9 Foundations of coupled-cluster theory 251
9.1 Coupled-cluster theory for noninteracting He atoms 251
9.2 The coupled-cluster wave function 254
Contents ix
9.3 The coupled-cluster doubles (CCD) equations 258
9.4 Exponential Ansatz and the linked-diagram theorem
of MBPT 272
9.5 Diagrammatic derivation of the CCD equations 279
10 Systematic derivation of the coupled-cluster equations 292
10.1 The connected form of the CC equations 292
10.2 The general form of CC diagrams 295
10.3 Systematic generation of CC diagrams 297
10.4 The coupled-cluster singles and doubles (CCSD) equations 299
10.5 Coupled-cluster singles, doubles and triples (CCSDT)
equations 308
10.6 Coupled-cluster singles, doubles, triples and quadruples
(CCSDTQ) equations 321
10.7 Coupled-cluster effective-Hamiltonian diagrams 328
10.8 Results of various CC methods compared with full CI 340
11 Calculation of properties in coupled-cluster theory 347
11.1 Expectation value for a CC wave function 347
11.2 Reduced density matrices 352
11.3 The response treatment of properties 361
11.4 The CC energy functional 366
11.5 The Λ equations 367
11.6 Effective-Hamiltonian form of the Λ equations 376
11.7 Response treatment of the density matrices 381
11.8 The perturbed reference function 385
11.9 The CC correlation-energy derivative 396
12 Additional aspects of coupled-cluster theory 406
12.1 Spin summations and computational considerations 406
12.2 Coupled-cluster theory with an arbitrary singledeterminant
reference function 411
12.3 Generalized many-body perturbation theory 415
12.4 Brueckner orbitals and alternative treatments of ˆ T1 418
12.5 Monitoring multiplicities in open-shell coupled-cluster
calculations 422
12.6 The A and B response matrices from the viewpoint of
CCS 425
12.7 Noniterative approximations based on the CC energy
functional 427
12.8 The nature of the solutions of CC equations 429
13 The equation-of-motion coupled-cluster method for
excited, ionized and electron-attached states 431
13.1 Introduction 431
x Contents
13.2 The EOM-CC Ansatz 432
13.3 Diagrammatic treatment of the EE-EOM-CC equations 437
13.4 EOM-CC treatment of ionization and electron attachment 445
13.5 EOM-CC treatment of higher-order properties 449
13.6 EOM-CC treatment of frequency-dependent properties 454
14 Multireference coupled-cluster methods 462
14.1 Introduction 462
14.2 Hilbert-space state-universal MRCC 465
14.3 Hilbert-space state-specific MRCC 471
14.4 Fock-space valence-universal MRCC 475
14.5 Intermediate-Hamiltonian Fock-space MRCC 490
References 496
Author index 521
Subject index 524

回复此楼

» 本帖附件资源列表

欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com
附件 1 : Many_Body_Methods_in_chemistry_and_physics.pdf

2015-03-05 17:47:46, 2.83 M