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The Big Picture of Relativistic Molecular Quantum Mechanics

By Wenjian Liu
Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, P. R. China

Relativistic Molecular Quantum Mechanics (RMQM), defined as the union of Relativistic Quantum Chemistry (RQC) and Quantum Electrodynamics (QED), consists of three components (i.e., Hamiltonian, wave function, and property), each of which is confronted with some fundamental issues, including, e.g., 'What is the appropriate relativistic many-electron Hamiltonian?', 'How to make explicit and/or local representations of relativistic wave functions?', 'How to formulate relativistic properties?', 'How to interface RQC and QED?', etc. In this lecture I shall try to address these fundamental issues from both conceptual and methodological standpoints, so as to establish the big picture of RMQM. 

References

  1. W. Liu, Ideas of relativistic quantum chemistry, Mol. Phys. 108 (2010) 1679.
  2. W. Liu, Perspectives of relativistic quantum chemistry: The negative energy cat smiles, Phys. Chem. Chem. Phys. 14 (2012) 35.
  3. W. Liu and I. Lindgren, Going beyond `no-pair relativistic quantum chemistry', J. Chem. Phys. 139 (2013) 014108.
  4. W. Liu, Advances in Relativistic Molecular Quantum Mechanics, Phys. Rep. 537 (2014) 59.
  5. W. Liu, Effective Quantum Electrodynamics Hamiltonians: A Tutorial Review, Int. J. Quantum Chem. 115 (2015) 631.
  6. Z. Li, S. Shao, and W. Liu, Relativistic explicit correlation: Coalescence conditions and practical suggestions, J. Chem. Phys. 136 (2012) 144117.
  7. Z. Li, H. Li, B. Suo, and W. Liu, Localization of molecular orbitals: from fragments to molecule, Acc. Chem. Res. 47 (2014) 2758.
  8. Y. Xiao, Q. Sun, and W. Liu, Fully relativistic theories and methods for NMR parameters, Theor. Chem. Acc. 131 (2012) 1080.
  9. Y. Xiao and W. Liu, Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor, J. Chem. Phys. 138 (2013) 134104.
  10. Y. Xiao and W. Liu, Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor: Linear molecules, J. Chem. Phys. 139 (2013) 034113.
  11. Y. Xiao, Y. Zhang, and W. Liu, New experimental NMR shielding scales mapped relativistically from NSR: Theory and application, J. Chem. Theory Comput. 10 (2014) 600.
  12. W. Liu, The big picture of relativistic molecular quantum mechanics in Theory and Application in Computational Chemistry. The First Decade of the Second Millennium, AIP Conf. Proc. 156 (2012) 62.
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