Perspective: Polarizable continuum models for quantum-mechanical descriptions

Filippo Lipparini, Benedetta Mennucci

doi:10.1063/1.4947236

Perspective: Polarizable continuum models for quantum-mechanical descriptions

DOI PDF 被引用文献3件

Filippo Lipparini

Universität Mainz 1 Institut für Physikalische Chemie, , Duesbergweg 10-14, D55128 Mainz, Germany
Benedetta Mennucci

Università di Pisa 2 Dipartimento di Chimica e Chimica Industriale, , via G. Moruzzi 13, 56124 Pisa, Italy

説明

<jats:p>Polarizable continuum solvation models are nowadays the most popular approach to describe solvent effects in the context of quantum mechanical calculations. Unexpectedly, despite their widespread use in all branches of quantum chemistry and beyond, important aspects of both their theoretical formulation and numerical implementation are still not completely understood. In particular, in this perspective we focus on the numerical issues of their implementation when applied to large systems and on the theoretical framework needed to treat time dependent problems and excited states or to deal with electronic correlation. Possible extensions beyond a purely electrostatic model and generalizations to environments beyond common solvents are also critically presented and discussed. Finally, some possible new theoretical approaches and numerical strategies are suggested to overcome the obstacles which still prevent a full exploitation of these models.</jats:p>