This comprehensive review of existing and emerging techniques for solving relativistic quantum mechanical equations explains the foundations of relativistic quantum chemistry as well as addressing a number of fundamental issues not covered elsewhere.
This handbook covers new methodological developments and applications of relativistic quantum chemistry. It also pays attention to the foundation of relativistic quantum mechanics and addresses a number of fundamental issues that have not been covered by any book. For instance, what is the appropriate relativistic many-electron Hamiltonian? How to do relativistic explicit/local correlation? How to formulate relativistic properties? How to combine double-group and time-reversal symmetries? How to do QED calculations for molecules? Just to name a few. This book aims to establish the big picture of relativistic molecular quantum mechanics, ranging from pedagogic introduction for uninitiated readers, advanced methodologies and efficient algorithms for experts, to possible future perspectives, such that the reader knows when/how to apply/develop the methodologies. This self-contained two-volume book can be regarded as a supplement to the three-volume "Handbook of Computational Chemistry", which contains no relativity at all. It is to be composed of 6 sections with different chapters (will be further expanded), each of which is to be written by the most active experts, who will be invited upon approval of this proposal.
Recenzijos
This is a comprehensive handbook and reference on relativistic and classical quantum mechanics of about 900 pages. The text has detailed 1000 or more literature references in major physics journals. I recommend this book to all physicists and quantum chemists. (Joseph Grenier, Amazon.com, November, 2017)
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Part I Introduction to Relativistic Quantum Chemistry |
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1 | (128) |
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1 Dirac Operator and Its Properties |
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3 | (48) |
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2 Nuclear Charge Density and Magnetization Distributions |
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51 | (32) |
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3 One-Particle Basis Sets for Relativistic Calculations |
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83 | (24) |
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4 Relativistic Self-Consistent Fields |
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107 | (22) |
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Part II Introduction to Quantum Electrodynamics |
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129 | (214) |
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5 Introduction to Bound-State Quantum Electrodynamics |
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131 | (112) |
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6 QED Effects and Challenges |
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243 | (24) |
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7 Effective QED Hamiltonians |
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267 | (20) |
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8 Two-Time Greens Function Method |
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287 | (26) |
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9 Unifying Many-Body Perturbation Theory with Quantum Electrodynamics |
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313 | (30) |
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Part III Relativistic Hamiltonians |
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343 | (136) |
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10 With-Pair Relativistic Hamiltonians |
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345 | (30) |
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11 No-Pair Relativistic Hamiltonians: Q4C and X2C |
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375 | (20) |
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12 Sequential Decoupling of Negative-Energy States in Douglas--Kroll--Hess Theory |
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395 | (16) |
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13 Spin Separation of Relativistic Hamiltonians |
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411 | (38) |
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14 Relativistic Effective Core Potentials |
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449 | (30) |
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Part IV Relativistic Wave Functions and Density Functional |
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479 | (100) |
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15 Basic Structures of Relativistic Wave Functions |
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481 | (16) |
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16 Coalescence Conditions of Relativistic Wave Functions |
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497 | (34) |
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17 Relativistic Explicit Correlation: Problems and Solutions |
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531 | (16) |
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18 Relativistic Density Functional Theory |
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547 | (32) |
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Part V Relativistic Quantum Chemical Methods and Applications |
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579 | (322) |
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19 Relativistic Many-Body Aspects of the Electron Electric Dipole Moment Searches Using Molecules |
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581 | (30) |
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20 Relativistic Calculations of Atomic Clock |
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611 | (46) |
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21 Relativistic Theories of NMR Shielding |
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657 | (36) |
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22 Relativistic Theory of Nuclear Spin-Rotation Tensor |
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693 | (32) |
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23 Relativistic Methods for Calculating Electron Paramagnetic Resonance (EPR) Parameters |
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725 | (40) |
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24 Zero-Field Splitting in Transition Metal Complexes: Ab Initio Calculations, Effective Hamiltonians, Model Hamiltonians, and Crystal-Field Models |
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765 | (32) |
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25 Relativistic Equation-of-Motion Coupled-Cluster Theory (EOM-CC) |
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797 | (28) |
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26 High-Accuracy Relativistic Coupled-Cluster Calculations for the Heaviest Elements |
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825 | (32) |
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27 Relativistic Quantum Chemistry for Chemical Identification of the Superheavy Elements |
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857 | (44) |
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| Index |
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901 | |
Wenjian Liu obtained his PhD in 1995 at Peking University and then carried out 6-year postdoctoral research in Germany. He was promoted to a full professor and became a Cheung Kong Scholar in 2001. Prof. Liu has been developing relativistic quantum mechanical theories and methods for the chemistry and physics of systems containing heavy elements, including several relativistic many-electron Hamiltonians (effective QED, Q4C, X2C, and sf-X2C+sd-DKHn), several variants of 4C/X2C NMR/NSR theories, relativistic/spin-adapted open-shell/linear-scaling TD-DFT, as well as a general framework for relativistic explicitly correlated methods. He was elected as a member of International Academy of Quantum Molecular Science in 2014, and was elected to be the chairman for the 9th International Conference on Relativistic Effects in Heavy-Element Chemistry and Physics. Prof. Liu has been awarded a number of distinguished prizes, including the annual medal of International Academy of Quantum Molecular Science, the Pople Medal of Asia-Pacific Association of Theoretical and Computational Chemists, and the Bessel Research Award of Alexander von Humboldt Foundation. He is the Editorial Board Member of Chemical Physics, Molecular Physics, International Journal of Quantum Chemistry, Journal of Theoretical and Computational Chemistry, Interdisciplinary Sciences: Computational Life Sciences, and ActaPhysico-ChimicaSinica.
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