ArticleThe Journal of chemical physics2021
Improvement of the Gaussian Electrostatic Model by separate fitting of Coulomb and exchange-repulsion densities and implementation of a new dispersion term.
Article in The Journal of chemical physics, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed.
- Improvement of the density fitting approach for the Gaussian electrostatic model via the use of the discrete Picard condition in Tychonov regularization.The Journal of chemical physics · 2025Article
- Performance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics Simulations.Journal of chemical theory and computation · 2025Article
- A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules.The journal of physical chemistry. A · 2024Article
- Development of the Quantum-Inspired SIBFA Many-Body Polarizable Force Field: Enabling Condensed-Phase Molecular Dynamics Simulations.Journal of chemical theory and computation · 2022Article
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Authors and funding
3 authors.
Funding
Abstract
The description of each separable contribution of the intermolecular interaction is a useful approach to develop polarizable force fields (polFFs). The Gaussian Electrostatic Model (GEM) is based on this approach, coupled with the use of density fitting techniques. In this work, we present the implementation and testing of two improvements of GEM: the Coulomb and exchange-repulsion energies are now computed with separate frozen molecular densities and a new dispersion formulation inspired by the Sum of Interactions Between Fragments Ab initio Computed polFF, which has been implemented to describe the dispersion and charge-transfer interactions. Thanks to the combination of GEM characteristics and these new features, we demonstrate a better agreement of the computed structural and condensed properties for water with experimental results, as well as binding energies in the gas phase with the ab initio reference compared with the previous GEM
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