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【3rd.Jan.】The Big Picture of Relativistic Molecular Quantum Mechanics

2017-01-03

 

题目:The Big Picture of Relativistic Molecular Quantum Mechanics
演讲人:刘 文 剑,长江教授,化学与分子工程学院,北京大学。
时间:2007年1月3日下午4点
地点:化学A楼518会议室

 

The Big Picture of Relativistic Molecular Quantum Mechanics


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 ofwhich is confronted with some fundamental issues, such as 'what is the appropriaterelativistic many-electron Hamiltonian?'[1-8], 'how to make explicit and/or localrepresentations of relativistic wave functions?'[9-12], 'how to formulate relativistic properties?'[13-15], 'How to interface RQC and QED?'[2-8], 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.
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, Perspective: Relativistic Hamiltonians, Int. J. Quantum Chem. 114 (2014) 983.
5. W. Liu, Advances in relativistic molecular quantum mechanics, Phys. Rep. 537 (2014) 59.
6. W. Liu, Effective quantum electrodynamics Hamiltonians: A Tutorial Review, Int. J.Quantum Chem. 115 (2015) 631.
7. W. Liu, Big picture of relativistic molecular quantum mechanics, Natl. Sci. Rev. 3 (2016)204.
8. Handbook of Relativistic Quantum Chemistry, ed. W. Liu (Springer, 2016).
9. Z. Li, S. Shao, and W. Liu, Relativistic explicit correlation: Coalescence conditions andpractical suggestions, J. Chem. Phys. 136 (2012) 144117.
10. Z. Li, H. Li, B. Suo, and W. Liu, Localization of molecular orbitals: from fragments to molecule, Acc. Chem. Res. 47 (2014) 2758.
11. W. Liu and M. R. Hoffmann, SDS: the static-dynamic-static framework for strongly correlated electrons, Theor. Chem. Acc. 133 (2014) 1481.
12. W. Liu and M. R. Hoffmann, iCI: iterative CI toward full CI, J. Chem. Theory Comput.12 (2016) 1169.
13. Y. Xiao, Q. Sun, and W. Liu, Fully relativistic theories and methods for NMR parameters,Theor. Chem. Acc. 131 (2012) 1080.
14. Y. Xiao and W. Liu, Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor, J. Chem. Phys. 138 (2013) 134104.
15. 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.

 



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