Intro
Preface
Contents
Contributors
1 Ab Initio Investigation of Anisotropic Magnetism and Magnetization Blocking in Metal Complexes
1.1 Introduction
1.2 Spin-Orbit Coupling Effects and Their Ab Initio Treatment
1.2.1 Manifestations of Magnetic Anisotropy
1.2.2 Origin of Magnetization Blocking
1.2.3 Theoretical Description
1.2.4 Ab Initio Methodology for Magnetic Properties
1.3 Magnetization Blocking in Mononuclear Complexes
1.3.1 Weak Spin-Orbit Coupling Effects
1.3.2 Strong Spin-Orbit Coupling Effects

1.3.3 Success of Ab Initio Description of Ln Complexes
1.3.4 Role of Axiality in Magnetization Blocking
1.4 Magnetization Blocking in Polynuclear Complexes
1.4.1 Complexes in Strong Exchange Limit
1.4.2 Complexes in Weak Exchange Limit
1.4.3 Pure Lanthanide Complexes
1.4.4 Mixed Ln-TM Complexes
1.5 Further Developments and Perspectives
1.5.1 First-Principles Calculation of Anisotropic Exchange Interaction
1.5.2 First-Principles Description of Magnetization Dynamics
1.5.3 Perspectives
1.6 Concluding Remarks
References

2 Analytical Derivations for the Description of Magnetic Anisotropy in Transition Metal Complexes
2.1 Introduction
2.2 Rationalization of the ZFS Hamiltonian: Application to Mononuclear Complexes
2.2.1 Pedagogical Presentation for an S = 1 Complex
2.2.2 Example of Rationalization of the ZFS
2.2.3 Approaching First-Order SOC
2.3 Binuclear Complexes
2.3.1 Multi-spin and Giant-Spin Model Hamiltonians
2.3.2 Anisotropy of Exchange for Binuclear Centers of Spin S = 1/2

2.3.3 Key Lessons from the Previous Section and Extension of Our Approach to Higher Spins and Higher Nuclearities
2.4 Conclusions and Perspectives
References
3 Calculations of Magnetic Exchange in Multinuclear Compounds
3.1 Origin of Magnetic Exchange
3.2 Exchange Mechanisms
3.2.1 Direct Exchange
3.2.2 Superexchange
3.2.3 Double Exchange
3.2.4 Magnetic Dipole-Dipole Interaction
3.3 Phenomenological Exchange Hamiltonians
3.4 Computational Approaches for the Estimation of Magnetic Exchange
3.4.1 Broken-Symmetry Density Functional Theory

3.4.2 Multiconfigurational Wave Function-Based Methods for Magnetic Exchange
3.4.3 Semi-ab Initio Approach for the Description of Magnetic Exchange
3.4.4 Kinetic Exchange Model
3.5 Conclusions
References
4 Exact Diagonalization Techniques for Quantum Spin Systems
4.1 Introduction
4.2 Exact and Complete Diagonalization Techniques
4.2.1 Complete Diagonalization Without Symmetries
4.2.2 Employing Total -Symmetry and Cyclic Point Group Symmetries
4.2.3 Employing SU(2) Spin Rotational Symmetry and Point Group Symmetries
4.3 Approximate Finite-Temperature Lanczos Method