dorsal/arxiv
View SchemaA novel formulation of nonlocal electrostatics
| Authors | A. Hildebrandt, R. Blossey, S. Rjasanow, O. Kohlbacher, H. -P. Lenhof |
|---|---|
| Categories | |
| ArXiv ID | physics/0401086 |
| URL | https://arxiv.org/abs/physics/0401086 |
| DOI | 10.1103/PhysRevLett.93.108104 |
Abstract
The accurate modeling of the dielectric properties of water is crucial for many applications in physics, computational chemistry and molecular biology. This becomes possible in the framework of nonlocal electrostatics, for which we propose a novel formulation allowing for numerical solutions for the nontrivial molecular geometries arising in the applications mentioned before. Our approach is based on the introduction of a secondary field, $\psi$, which acts as the potential for the rotation free part of the dielectric displacement field ${\bf D}$. For many relevant models, the dielectric function of the medium can be expressed as the Green's function of a local differential operator. In this case, the resulting coupled Poisson (-Boltzmann) equations for $\psi$ and the electrostatic potential $\phi$ reduce to a system of coupled PDEs. The approach is illustrated by its application to simple geometries.
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"abstract": "The accurate modeling of the dielectric properties of water is crucial for\nmany applications in physics, computational chemistry and molecular biology.\nThis becomes possible in the framework of nonlocal electrostatics, for which we\npropose a novel formulation allowing for numerical solutions for the nontrivial\nmolecular geometries arising in the applications mentioned before. Our approach\nis based on the introduction of a secondary field, $\\psi$, which acts as the\npotential for the rotation free part of the dielectric displacement field ${\\bf\nD}$. For many relevant models, the dielectric function of the medium can be\nexpressed as the Green\u0027s function of a local differential operator. In this\ncase, the resulting coupled Poisson (-Boltzmann) equations for $\\psi$ and the\nelectrostatic potential $\\phi$ reduce to a system of coupled PDEs. The approach\nis illustrated by its application to simple geometries.",
"arxiv_id": "physics/0401086",
"authors": [
"A. Hildebrandt",
"R. Blossey",
"S. Rjasanow",
"O. Kohlbacher",
"H. -P. Lenhof"
],
"categories": [
"physics.class-ph",
"physics.gen-ph"
],
"doi": "10.1103/PhysRevLett.93.108104",
"title": "A novel formulation of nonlocal electrostatics",
"url": "https://arxiv.org/abs/physics/0401086"
},
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