Molecular Properties through Polarizable Embedding
By Jógvan Magnus Haugaard Olsen, J. Kongsted. 2011
132 citations recorded by the source corpus.
Abstract We review the theory related to the calculation of electric and magnetic molecular properties through polarizable embedding. In particular, we derive the expressions for the response functions up to the level of cubic response within the density functional theory-based polarizable embedding (PE-DFT) formalism. In addition, we discuss some illustrative applications related to the calculation of nuclear magnetic resonance parameters, nonlinear optical properties, and electronic excited states in solution.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Spectroscopy
View Paper: https://www.semanticscholar.org/paper/1966a6015c903e41cf74a816330cc00a0c8dd628
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In Atomic and Molecular Physics, and Optics
- Nathan Wiebe
- Krysta Marie Svore
- Matthias Troyer
- Dave Wecker
- Markus Reiher
- Göran Wendin
- Daniel Litinski
- Jarrod R. McClean
In Electrical and Electronic Engineering
In Spectroscopy
Citations in the corpus
- Elucidating reaction mechanisms on quantum computers (2016, background): “[29] Jgvan Magnus Haugaard Olsen and Jacob Kongsted, “Molecular properties through polarizable embedding,” Adv.”