Buch, Englisch, 376 Seiten, Format (B × H): 175 mm x 251 mm, Gewicht: 870 g
ISBN: 978-1-119-12924-0
Verlag: Wiley
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system.
Topics covered include:
- Fragmentation methods
- Embedding methods
- Explicitly correlated local electron correlation methods
- Fragment molecular orbital method
- Methods for treating large molecules
This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.
Autoren/Hrsg.
Fachgebiete
Weitere Infos & Material
List of Contributors xi
Preface xv
1 Explicitly Correlated Local Electron Correlation Methods 1
Hans-Joachim Werner, Christoph Koppl, Qianli Ma, and Max Schwilk
1.1 Introduction 1
1.2 Benchmark Systems 3
1.3 Orbital-Invariant MP2 Theory 6
1.4 Principles of Local Correlation 9
1.5 Orbital Localization 10
1.6 Local Virtual Orbitals 12
1.7 Choice of Domains 24
1.8 Approximations for Distant Pairs 26
1.9 Local Coupled-Cluster Methods (LCCSD) 33
1.10 Triple Excitations 41
1.11 Local Explicitly Correlated Methods 41
1.12 Technical Aspects 53
1.13 Comparison of Local Correlation and Fragment Methods 57
1.14 Summary 60
Appendix A: The LCCSD Equations 63
Appendix B: Derivation of the Interaction Matrices 65
References 67
2 Density and Potential Functional Embedding: Theory and Practice 81
Kuang Yu, Caroline M. Krauter, Johannes M. Dieterich, and Emily A. Carter
2.1 Introduction 81
2.2 Theoretical Background 82
2.3 Density Functional Embedding Theory 84
2.4 Potential Functional Embedding Theory 101
2.5 Summary and Outlook 109
Acknowledgments 111
References 111
3 Modeling and Visualization for the Fragment Molecular Orbital Method with the Graphical User Interface FU, and Analyses of Protein–Ligand Binding 119
Dmitri G. Fedorov and Kazuo Kitaura
3.1 Introduction 119
3.2 Overview of FMO 120
3.3 Methodology 120
3.4 GUI Development 128
3.5 Conclusions 136 Acknowledgments 137 References 137
4 Molecules-in-Molecules Fragment-Based Method for the Accurate Evaluation of Vibrational and Chiroptical Spectra for Large Molecules 141
K. V. Jovan Jose and Krishnan Raghavachari
4.1 Introduction 141
4.2 Computational Methods and Theory 142
4.3 Results and Discussion 146
4.4 Summary 157
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