Atoms in molecules from an open systems perspective

Although partitions of the physical space into chemical fragments are now common in the theory of chemical bonding, e.g. the quantum atoms defined in the Quantum Theory of Atoms in Molecules (QTAIM) [1], not so many works have tried to deal with a chemical fragment as truly open quantum systems. Here we show how the partial trace over the environment degrees of freedom can be defined in real space. The subsystem reduced density operators so defined are shown to be intimately linked to the Electron Distribution Functions (EDF) formalism devised years ago [2]. Several examples will show the power of this approach [3]
[1] J. R. F. W. Bader. Atoms in Molecules. A Quantum Theory (Oxford University Press, New York, 1990).
[2] E. Francisco, A. Martín Pendás, M. A. Blanco, J. Chem.Phys. 2007, 126, 094102.
[3] A. Martín Pendás, E. Francisco, J. Chem. Theory Comput. 2019, DOI:10.1021/acs.jctc.8b01119
Host: Pedro Braña Coto

Hybrid Seminar, Donostia International Physics Center


Angel Martin, Universidad de Oviedo, Spain

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