GW Approximation Coupled with Classical Fluctuating Charges and Dipoles

Giovanni Nottoli; Piero Lafiosca; Frank Ernesto Quintela Rodríguez; Franco Egidi; Arno Förster; Chiara Cappelli

doi:10.1021/acs.jctc.5c01722

GW Approximation Coupled with Classical Fluctuating Charges and Dipoles

Giovanni Nottoli
, Piero Lafiosca
, Frank Ernesto Quintela Rodríguez
, Franco Egidi
, Arno Förster
, Chiara Cappelli

Research output: Contribution to Journal › Article › Academic › peer-review

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-dimethylimidazolinone─p-HDBI) in aqueous solution.

Original language	English
Pages (from-to)	371-384
Number of pages	14
Journal	Journal of Chemical Theory and Computation
Volume	22
Issue number	1
Early online date	23 Dec 2025
DOIs	https://doi.org/10.1021/acs.jctc.5c01722
Publication status	Published - 13 Jan 2026

Funding

G.N. wants to acknowledge Alicia Kirk for her help in performing molecular dynamics simulations. The authors gratefully acknowledge Erik van Lenthe for his invaluable help. C.C. and F.E.Q.R. acknowledge funding from MUR-FARE Ricerca in Italia: Framework per l’attrazione ed il rafforzamento delle eccellenze per la Ricerca in Italia - III edizione. Prot. R20YTA2BKZ. C.C. acknowledges funding from the European Union’s Horizon Europe research and innovation programme under the project HORIZON-MSCA-2023-DN-01 - LUMIÈRE G.A. No 101169312. A.F. acknowledges funding through a VENI grant from NWO under grant agreement VI.Veni.232.013. The authors gratefully acknowledge the Center for High-Performance Computing (CHPC) at SNS for providing the computational infrastructure.

Funders	Funder number
European Union’s Horizon Europe research and innovation programme	HORIZON-MSCA-2023-DN-01, 101169312
NWO	VI.Veni.232.013

Access to Document

10.1021/acs.jctc.5c01722

Persistent URL (handle)

Persistent link

Cite this

@article{f2f048970c0047b386423541169dea0e,

title = "GW Approximation Coupled with Classical Fluctuating Charges and Dipoles",

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-dimethylimidazolinone─p-HDBI) in aqueous solution.",

author = "Giovanni Nottoli and Piero Lafiosca and \{Quintela Rodr{\'i}guez\}, \{Frank Ernesto\} and Franco Egidi and Arno F{\"o}rster and Chiara Cappelli",

year = "2026",

month = jan,

day = "13",

doi = "10.1021/acs.jctc.5c01722",

language = "English",

volume = "22",

pages = "371--384",

journal = "Journal of Chemical Theory and Computation",

issn = "1549-9618",

publisher = "American Chemical Society",

number = "1",

}

TY - JOUR

T1 - GW Approximation Coupled with Classical Fluctuating Charges and Dipoles

AU - Nottoli, Giovanni

AU - Lafiosca, Piero

AU - Quintela Rodríguez, Frank Ernesto

AU - Egidi, Franco

AU - Förster, Arno

AU - Cappelli, Chiara

PY - 2026/1/13

Y1 - 2026/1/13

N2 - 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-dimethylimidazolinone─p-HDBI) in aqueous solution.

AB - 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-dimethylimidazolinone─p-HDBI) in aqueous solution.

UR - https://www.scopus.com/pages/publications/105027313937

UR - https://www.scopus.com/pages/publications/105027313937#tab=citedBy

U2 - 10.1021/acs.jctc.5c01722

DO - 10.1021/acs.jctc.5c01722

M3 - Article

C2 - 41434319

AN - SCOPUS:105027313937

SN - 1549-9618

VL - 22

SP - 371

EP - 384

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 1

ER -

GW Approximation Coupled with Classical Fluctuating Charges and Dipoles

Abstract

Funding

Access to Document

Persistent URL (handle)

Other files and links

Fingerprint

Cite this