Physics – Classical Physics
Scientific paper
2004-01-19
Physics
Classical Physics
Some minor changes in the text; extended the explanations More precise formulation of the derivation our results. 5 pages, 3 f
Scientific paper
10.1103/PhysRevLett.93.108104
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.
Blossey Ralf
Hildebrandt Anke
Kohlbacher O.
Lenhof H.-P.
Rjasanow S.
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