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Mini-workshop on "Mathematical challenges in Quantum Electrodynamics"
Organizers: Jan Derezinski (Warsaw), Paul Indelicato (CNRS), Krzysztof Pachucki (Warsaw)


Wenjian Liu (Beijing, China): "Fundamentals of Relativistic Molecular Quantum Mechanics"
Monday 29 April 2013, 14:00 - 15:00
Amphi Hermite


Wenjian Liu
Institute of Theoretical and Computational Chemistry,
College of Chemistry and Molecular Engineering,
Peking University,
Beijing, China
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"Fundamentals of Relativistic Molecular Quantum Mechanics"

Abstract. Relativistic Molecular Quantum Mechanics (RMQM) 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?'[1,2], 'How to make explicit and/or local representations of relativistic wave functions?'[1,3,4], 'How to formulate relativistic properties?'[5], 'How to interface RQC and QED?'[1], 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[6].

[1] W. Liu, Perspectives of relativistic quantum chemistry: The negative energy cat smiles, Phys. Chem. Chem. Phys. 14, 35-48 (2012).
[2] W. Liu, Ideas of relativistic quantum chemistry, Mol. Phys. 108, 1679-1706 (2010).
[3] Z. Li, S. Shao, and W. Liu, Relativistic explicit correlation: Coalescence conditions and practical suggestions, J. Chem. Phys. 136, 144117 (2012).
[4] F. Wu, W. Liu, Y. Zhang, and Z. Li, Linear-scaling time-dependent density functional theory based on the idea of `from fragments to molecule', J. Chem. Theor. Comput. 7, 3643-3660 (2011).
[5] Y. Xiao, Q. Sun, and W. Liu, Fully relativistic theories and methods for NMR parameters, Theor. Chem. Acc. 131, 1080-1-17 (2012).
[6] 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, 62-66 (2012).