Unified Construction of Green's functions for Poisson's equation in inhomogeneous media with diffuse interfaces

Abstract Green’s functions for Poisson’s equation in inhomogeneous media with material interfaces have many practical applications. In the present work, we focus on Green’s functions for Poisson’s equation in inhomogeneous media with diffuse material interfaces where a gradual and continuous transition in the material constant is assumed in a small region around the interfaces between different materials. We present a unified general framework for calculating Green’s functions for Poisson’s equation in such inhomogeneous media and the framework can apply to all eleven orthogonal coordinate systems in which the three-dimensional Laplace equation is separable. Within this framework, the idea on how to design the so-called quasi-harmonic diffuse interface is discussed, formulations for building Green’s function for Poisson’s equation in an inhomogeneous medium with such a diffuse interface is elaborated, and a robust numerical method for calculating Green’s functions for Poisson’s equation in inhomogeneous media with general diffuse interfaces is developed. Several practically relevant separable coordinate systems are briefly surveyed at the level of definition and basic facts relevant for implementing the unified framework in these coordinate systems.

[1]  Stefan Ritter On the Computation of Lamé Functions, of Eigenvalues and Eigenfunctions of Some Potential Operators , 1998 .

[2]  Ari Sihvola,et al.  Transmission line analogy for calculating the effective permittivity of mixtures with spherical multilayer scatterers , 2012 .

[3]  N. Goel,et al.  Electrostatics of Diffuse Anisotropic Interfaces. I. Planar Layer Model , 1969 .

[4]  J. Perram,et al.  Coulomb Green's functions at diffuse interfaces , 1974 .

[5]  Shaozhong Deng,et al.  Coulomb Green's function and image potential near a planar diffuse interface, revisited , 2013, Comput. Phys. Commun..

[6]  G. A. Farias,et al.  On the interplay between quantum confinement and dielectric mismatch in high-k based quantum wells , 2010 .

[7]  J. L. Movilla,et al.  Off-centering of hydrogenic impurities in quantum dots , 2005 .

[8]  Changfeng Xue Deng,et al.  A Robust Numerical Method for Generalized Coulomb and Self-polarization Potentials of Dielectric Spheroids , 2010 .

[9]  Johan C.-E. Sten Ellipsoidal harmonics and their application in electrostatics , 2006 .

[10]  Donald J. Jacobs,et al.  Image Charge Methods for a Three-Dielectric-Layer Hybrid Solvation Model of Biomolecules. , 2009, Communications in computational physics.

[11]  D. L. Clements,et al.  Fundamental solutions for second order linear elliptic partial differential equations , 1998 .

[12]  Ari Sihvola,et al.  Polarizability and Effective Permittivity of Layered and Continuously Inhomogeneous Dielectric Spheres , 1989 .

[13]  Jacopo Tomasi,et al.  A polarizable continuum model for molecules at diffuse interfaces. , 2004, The Journal of chemical physics.

[14]  C. Curutchet,et al.  Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces. , 2006, The Journal of chemical physics.

[15]  N. Goel,et al.  Electrostatics of Diffuse Anisotropic Interfaces. III. Point Charge and Dipole Image Potentials for Air‐Water and Metal‐Water Interfaces , 1972 .

[16]  Roberto Di Remigio,et al.  A polarizable continuum model for molecules at spherical diffuse interfaces. , 2016, The Journal of chemical physics.

[17]  Shaozhong Deng,et al.  A robust numerical method for self-polarization energy of spherical quantum dots with finite confinement barriers , 2010, Comput. Phys. Commun..

[18]  Self-Polarization Energies of Semiconductor Quantum Dots with Finite Confinement Barriers , 2000 .

[19]  Ari Sihvola,et al.  Electrostatic image theory for the layered dielectric sphere , 1991 .

[20]  Shaozhong Deng,et al.  Coulomb Green's function and image potential near a cylindrical diffuse interface , 2015, Comput. Phys. Commun..

[21]  H.-J. Dobner,et al.  Verified computation of Lamé functions with high accuracy , 2007, Computing.

[22]  F. Stern Image potential near a gradual interface between two dielectrics , 1978 .

[23]  Shaozhong Deng,et al.  Three-dielectric-layer hybrid solvation model with spheroidal cavities in biomolecular simulations. , 2010, Physical review. E, Statistical, nonlinear, and soft matter physics.

[24]  Pablo G. Bolcatto,et al.  Partially confined excitons in semiconductor nanocrystals with a finite size dielectric interface , 1999 .

[25]  Zhenli Xu Three-Layer Dielectric Models with Spherical Cavities for Reaction Potential Calculations , 2012 .

[26]  Zhenli Xu,et al.  Simulation of electric double layers around charged colloids in aqueous solution of variable permittivity. , 2013, The Journal of chemical physics.

[27]  Changfeng Xue,et al.  Numerical calculation of electronic states in ellipsoidal finite-potential quantum dots with an off-centered impurity , 2011 .

[28]  N. Goel,et al.  Electrostatics of Diffuse Anisotropic Interfaces. II. Effects of Long‐Range Diffuseness , 1969 .

[29]  J. L. Movilla,et al.  Image charges in spherical quantum dots with an off-centered impurity: algorithm and numerical results , 2005, Comput. Phys. Commun..

[30]  G. Romain,et al.  Ellipsoidal Harmonic expansions of the gravitational potential: Theory and application , 2001 .

[31]  Changfeng Xue,et al.  Three-layer dielectric models for generalized Coulomb potential calculation in ellipsoidal geometry. , 2011, Physical review. E, Statistical, nonlinear, and soft matter physics.