A Simple Method for Incorporating Madelung Field Effects into ab Initio Embedded Cluster Calculations of Crystals and Macromolecules

Abstract

A new methodology is proposed for accurate and effective incorporation of the matrix elements of the Madelung potential into ab initio embedded cluster calculations of macromolecules, polar crystals, and their surfaces. The electrostatic potential from the infinite crystal lattice is modeled by a finite number (usually several hundred) of point charges… (More)

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@inproceedings{Stefanovich1998ASM, title={A Simple Method for Incorporating Madelung Field Effects into ab Initio Embedded Cluster Calculations of Crystals and Macromolecules}, author={Eugene V. Stefanovich and Thanh N. Truong and Henry Eyring}, year={1998} }