Work

Perspective: Polarizable continuum models for quantum-mechanical descriptions

Year: 2016

Type: article

Abstract: 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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.4947236

Authors: Filippo Lipparini, Benedetta Mennucci

Institutions: Johannes Gutenberg University Mainz, University of Pisa

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze

Funders: Alexander von Humboldt-Stiftung, European Research Council, FP7 Ideas: European Research Council

Awards: The interplay between quantum coherence and environment in the photosynthetic electronic energy transfer and light-harvesting: a quantum chemical picture, G8440453697