New formulation and implementation for volume polarization in dielectric continuum theory.

摘要: In the use of dielectric continuum theory to model bulk solvation effects on electronic structure and properties a solute, volume polarization contributions due quantum mechanical penetration solute charge density outside cavity nominally enclosing it are known be significant. This work provides new formulation implementation methods for solution requisite Poisson equation. previous formulations determination surface contribution required evaluation difficult calculate electric field generated by polarization. It is shown that this problematic quantity can eliminated in favor other more easily evaluated quantities. That formal advance also opens way efficient apparatus implemented calculation direct energy. The its practical described, illustrative numerical results given several...