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| Title
| - A Simple Method for Incorporating Madelung Field Effects into ab Initio EmbeddedCluster Calculations of Crystals and Macromolecules
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| Abstract
| - A new methodology is proposed for accurate and effectiveincorporation of the matrix elements of the Madelungpotential into ab initio embedded cluster calculations ofmacromolecules, polar crystals, and their surfaces.The electrostatic potential from the infinite crystal lattice ismodeled by a finite number (usually severalhundred) of point charges located on a surface enclosing the cluster.A special boundary condition and theboundary element method are used to determine positions and magnitudesof these point charges. Theadvantages and accuracy of this approach are demonstrated on examplesof water adsorption on the NaCl(001) surface and the electrostatic field in a zeolitepore.
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