Interatomic Surfaces in Condensed Systems

Delle Site, L. and Ranganathaiah, C. (2000) Interatomic Surfaces in Condensed Systems. International Journal of Modern Physics B, 14 (07). pp. 771-781.

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We analyze the concept of interatomic surface in condensed systems whose properties are calculated with an ab initio approach. Two different criteria for defining such a surface are considered: a classical criterion known as "Bader criterion" and a quantum criterion based on the quantum dynamical behavior of the electrons. Next the classical and quantum approach are combined to obtain a general definition of interatomic surface which is valid from both quantum and classical point of view. The two criteria are presented in the form of partial differential equations and their basic properties are discussed. The relevance of the theory analyzed for a practical implementation in molecular modeling is also discussed.

Item Type: Article
Subjects: D Physical Science > Physics
Divisions: Department of > Physics
Depositing User: C Swapna Library Assistant
Date Deposited: 17 Dec 2020 10:51
Last Modified: 17 Dec 2020 10:51

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