一种新的非局域静电公式
A novel formulation of nonlocal electrostatics
摘要：
水的介电性质的精确建模对于物理学、计算化学和分子生物学中的许多应用至关重要。这在非局部静电学的框架中成为可能，为此，我们提出了一种新的制剂，允许在前面提到的应用中产生的非平凡分子几何形状的数值解。我们的方法是基于二次场，$ψ$，它作为潜在的旋转自由部分的介电位移场${\bf D}$的介绍。对于许多相关模型，介质的介电函数可以表示为局部微分算子的格林函数。在这种情况下，得到的耦合泊松（-玻尔兹曼）方程的$ψ$和静电势$ϕ$减少到一个系统的耦合偏微分方程。该方法是说明其应用程序简单的几何形状。
英文摘要：
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, $ψ$, 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 $ψ$ and the electrostatic potential $ϕ$ reduce to a system of coupled PDEs. The approach is illustrated by its application to simple geometries.
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