Polarizable embedding

Polarizable embedding applied to density functional theory 118... 

J.M. Olsen, K. Aidas, J. Kongsted, Excited states in Solution through Polarizable Embedding, J. Chem. Theory Comput. 6 (2010) 3721. 

Addressing large molecular systems is the aim of Chapter 3, which reviews a recently developed model based on the combined use of quantum mechanics and molecular mechanics (QM/MM). This approach uses a fully self-consistent polarizable embedding (PE) scheme described in the paper. The PE model is generally compatible with any quantum chemical method, but this review is focused on its combination with density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The PE method is based on the use of an electrostatic embedding potential resulting from the permanent charge distribution of the classically treated part of... 

Hedegird ED, Jensen HJA, Kongsted J. Polarizable embedding based on multiconfi-gurational methods current developments and the road ahead. In Brandas E, Szabados A, Suijan P, eds. Int J Quantum Chem. 114(17). 2014 1102—1107. http // dx.doi.org/10.1002/qua.24632. 

Polarizable embedding schemes, 210 Polarization schemes, 223, 224t Potential energy surface (PES), 215, 223f PPC. See Pigment—protein complexes (PPC)... 

According to Frohlich, a pure condensed dielectric consisting of polarizable molecules with a permanent dipole moment p may be formally represented by a continuum permittivity accounting for the molecular polarizability, embedded in the bulk continuum with the effective permittivity 8. The fundamental polarization equation for such a polar dielectrics is... 

R440 J. M. H. Olsen and J. Kongsted, Molecular Properties through Polarizable Embedding , Adv. Quantum Chem., 2011, 61, 107. 

The induced dipole formulation is an example of the so-called polarizable embedding but it is not the only possible choice. There are in fact various alternatives schemes to simulate the polarization of the MM subsystem, such as the fluctuating charges [24, 25], the classical Drude oscillators [26], or the Electronic Response of the Surroundings (ESR) [27] which mixes a non-polarizable MM scheme with a polarizable continuum model characterized by a dielectric constant extrapolated at infinite frequency. 

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