| Description |
1 online resource |
| Series |
Challenges and Advances in Computational Chemistry and Physics ; volume 34 |
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Challenges and advances in computational chemistry and physics ; 34.
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| Contents |
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 |
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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 |
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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 |
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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 |
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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 |
| Summary |
This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomagnets and are successfully used to solve several outstanding problems in this area. This contributed volume discusses the theoretical foundation of the modelling of molecular magnets, starting from fitting the experimental magnetic data of very large molecules to the theory of pseudo-spin Hamiltonian approach and spin-phonon relaxations mechanisms, while it also presents examples of contemporary applications of both transition metal and lanthanide molecular magnets. In addition, the transport characteristics of molecules when placed at an interface and how these assemble on surfaces are also reviewed. This book is a great tool for researchers working in the fields of molecular magnetism and computational/theoretical chemistry and will also benefit graduate students specializing in physical-inorganic chemistry and molecular modelling. Chapter 6 is available open access under a Creative Commons Attribution 4.0 International License via link.springer.com |
| Notes |
Description based upon print version of record |
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4.4 Discussion and Outlook |
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Description based on online resource; title from digital title page (viewed on October 12, 2023) |
| Subject |
Nanostructured materials -- Magnetic properties -- Computer simulation
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Magnetism -- Computer simulation
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Magnetism -- Computer simulation.
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| Form |
Electronic book
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| Author |
Rajaraman, Gopalan, editor
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| ISBN |
9783031310386 |
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3031310381 |
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