GW Approximation Coupled with Classical Fluctuating Charges and Dipoles
Giovanni Nottoli, Piero Lafiosca, Frank Ernesto Quintela Rodríguez, Franco Egidi, Arno Förster, Chiara Cappelli
TL;DR
This paper introduces a new method combining quantum and classical models to study electron and polarization effects in molecules like phenol and GFP chromophore in water.
Contribution
A novel multiscale QM/classical methodology using GW and FQ/FQFμ for electron correlation and polarization modeling.
Findings
The model accurately calculates ionization potentials of aqueous phenol.
The method is applied to study the GFP chromophore in aqueous solution.
GW and FQ/FQFμ combination captures mutual polarization effects effectively.
Abstract
We propose a novel multiscale QM/classical methodology based on the GW approximation combined with the fluctuating charges (FQ) and fluctuating charges and dipoles (FQFμ) force fields. The GW approximation is exploited to capture electron correlation effects, while FQ or FQFμ is used to model the mutual polarization effects between the quantum GW system and its surrounding environment in a multiscale fashion. The model is validated through test calculations of ionization potentials of aqueous phenol and applied to the Green Fluorescent Protein (GFP) chromophore (4-hydroxybenzylidene-1,2-dimethylimidazolinonep-HDBI) in aqueous solution.
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Taxonomy
TopicsSpectroscopy and Quantum Chemical Studies · Photochemistry and Electron Transfer Studies · Electron Spin Resonance Studies