Atoms in molecules from an open systems perspective
DIPC Seminars
- Speaker
-
Angel Martin, Universidad de Oviedo, Spain
- When
-
2022/05/13
14:00 - Place
- Hybrid Seminar, Donostia International Physics Center
- Add to calendar
- iCal
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]
References:
[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
Zoom: https://dipc-org.zoom.us/j/82970213821
YouTube: https://youtu.be/PaNi2v8O_V0