scholarly journals A Coupled Polarization-Matrix Inversion and Iteration Approach for Accelerating the Dipole Convergence in a Polarizable Potential Function†

2009 ◽  
Vol 113 (10) ◽  
pp. 2109-2116 ◽  
Author(s):  
Wangshen Xie ◽  
Jingzhi Pu ◽  
Jiali Gao
Keyword(s):  
Potential Function ◽  
Matrix Inversion ◽  
Polarization Matrix

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 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 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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