Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters and Liquid Water

2019 ◽  
Vol 15 (12) ◽  
pp. 6578-6587 ◽  
Author(s):  
Asmus Ougaard Dohn ◽  
Elvar Örn Jónsson ◽  
Hannes Jónsson
Keyword(s):  
Potential Function ◽  
Liquid Water ◽  
Polarizable Embedding

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

2019 ◽  
Author(s):  
Elvar Jónsson ◽  
Asmus Ougaard Dohn ◽  
Hannes Jonsson
Keyword(s):  
Potential Function ◽  
Dft Method ◽  
Multipole Expansion ◽  
Energy Functional ◽  
Real Space ◽  
Functional Formulation ◽  
General Energy ◽  
Projector Augmented Wave ◽  
Grid Based ◽  
Polarizable Embedding

This work describes a general energy functional formulation of a polarizable embedding QM/MM scheme, as well as an implementation where a real-space Grid-based Projector Augmented Wave (GPAW) DFT method is coupled with a potential function for H<sub>2</sub>O based on a Single Center Multipole Expansion (SCME) of the electrostatics, including anisotropic dipole and quadrupole polarizability.

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

2019 ◽  
Author(s):  
Asmus Ougaard Dohn ◽  
Elvar Jónsson ◽  
Hannes Jonsson
Keyword(s):  
Density Functional Theory ◽  
Liquid Water ◽  
Density Functional ◽  
Water Clusters ◽  
Theory Model ◽  
Coupling Scheme ◽  
Functional Theory ◽  
Total Polarization ◽  
Electrostatic Embedding ◽  
Polarizable Embedding

The manuscript analyzes the accuracy of our recently developed reciprocal polarizable embedding scheme, where a density functional theory model of the QM region is coupled to a dipole- and quadrupole polarizable water potential of the MM region. We present calculations of water clusters and liquid water where we analyze the energy, atomic forces and total polarization to demonstrate that artifacts in energy and polarization introduced by the QM/MM coupling are small and well-behaved. Furthermore, our methodology improves the consistency of the structure of optimized water hexamer geometries when compared to results obtained with models that neglect polarization. Additionally, the manuscript provides evidence that our coupling scheme eliminates artifacts in the structure of liquid water obtained with simpler electrostatic embedding models.

Polarizable Embedding with a Transferable H2O Potential Function I: Formulation and Tests on Dimer

2019 ◽  
Vol 15 (12) ◽  
pp. 6562-6577 ◽  
Author(s):  
Elvar Örn Jónsson ◽  
Asmus Ougaard Dohn ◽  
Hannes Jónsson
Keyword(s):  
Potential Function ◽  
Polarizable Embedding

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters & Liquid Water

2019 ◽  
Author(s):  
Asmus Ougaard Dohn ◽  
Elvar Jónsson ◽  
Hannes Jonsson
Keyword(s):  
Density Functional Theory ◽  
Liquid Water ◽  
Density Functional ◽  
Water Clusters ◽  
Theory Model ◽  
Coupling Scheme ◽  
Functional Theory ◽  
Total Polarization ◽  
Electrostatic Embedding ◽  
Polarizable Embedding

The manuscript analyzes the accuracy of our recently developed reciprocal polarizable embedding scheme, where a density functional theory model of the QM region is coupled to a dipole- and quadrupole polarizable water potential of the MM region. We present calculations of water clusters and liquid water where we analyze the energy, atomic forces and total polarization to demonstrate that artifacts in energy and polarization introduced by the QM/MM coupling are small and well-behaved. Furthermore, our methodology improves the consistency of the structure of optimized water hexamer geometries when compared to results obtained with models that neglect polarization. Additionally, the manuscript provides evidence that our coupling scheme eliminates artifacts in the structure of liquid water obtained with simpler electrostatic embedding models.

scholarly journals Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

2019 ◽  
Author(s):  
Elvar Jónsson ◽  
Asmus Ougaard Dohn ◽  
Hannes Jonsson
Keyword(s):  
Potential Function ◽  
Dft Method ◽  
Multipole Expansion ◽  
Energy Functional ◽  
Real Space ◽  
Functional Formulation ◽  
General Energy ◽  
Projector Augmented Wave ◽  
Grid Based ◽  
Polarizable Embedding

This work describes a general energy functional formulation of a polarizable embedding QM/MM scheme, as well as an implementation where a real-space Grid-based Projector Augmented Wave (GPAW) DFT method is coupled with a potential function for H<sub>2</sub>O based on a Single Center Multipole Expansion (SCME) of the electrostatics, including anisotropic dipole and quadrupole polarizability.

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

2019 ◽  
Author(s):  
Elvar Jónsson ◽  
Asmus Ougaard Dohn ◽  
Hannes Jonsson
Keyword(s):  
Potential Function ◽  
Dft Method ◽  
Multipole Expansion ◽  
Energy Functional ◽  
Real Space ◽  
Functional Formulation ◽  
General Energy ◽  
Projector Augmented Wave ◽  
Grid Based ◽  
Polarizable Embedding

This work describes a general energy functional formulation of a polarizable embedding QM/MM scheme, as well as an implementation where a real-space Grid-based Projector Augmented Wave (GPAW) DFT method is coupled with a potential function for H<sub>2</sub>O based on a Single Center Multipole Expansion (SCME) of the electrostatics, including anisotropic dipole and quadrupole polarizability.

Sign in / Sign up

Export Citation Format

Share Document