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 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.

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.

The Yukawa Potential Function and Reciprocal Univalent Function

2013 ◽  
Vol 3 (2) ◽  
pp. 197-202
Author(s):  
Amir Pishkoo ◽  
Maslina Darus
Keyword(s):  
Mathematical Model ◽  
Unit Disk ◽  
Potential Function ◽  
Univalent Function ◽  
Open Problem ◽  
Yukawa Potential ◽  
Reciprocal Theorem ◽  
Problem Statement ◽  
Fundamental Forces

This paper presents a mathematical model that provides analytic connection between four fundamental forces (interactions), by using modified reciprocal theorem,derived in the paper, as a convenient template. The essential premise of this work is to demonstrate that if we obtain with a form of the Yukawa potential function [as a meromorphic univalent function], we may eventually obtain the Coloumb Potential as a univalent function outside of the unit disk. Finally, we introduce the new problem statement about assigning Meijer's G-functions to Yukawa and Coloumb potentials as an open problem.

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 RETRACTED: Double well potential function and its optimization in the n-dimensional real space: part I

2015 ◽  
Vol 21 (3) ◽  
pp. NP64-NP65 ◽  
Author(s):  
Shu-Cherng Fang ◽  
David Yang Gao ◽  
Gang-Xuan Lin ◽  
Ruey-Lin Sheu ◽  
Wen-Xun Xing
Keyword(s):  
Potential Function ◽  
Real Space ◽  
Double Well Potential
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