Application of the Generalized Ewald Method to a Molecular System
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概要
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A classical interaction site model is still of great value for a complex substance to which first-principles calculations are not easily applied. In simulations using the interaction site model, a tail of potential other than the Coulomb potential is usually ignored. However, such a cutoff of potential may not be justifiable under some thermodynamic conditions, or in circumstances where precise structural and/or thermodynamic properties have to be investigated. Here, we consider a molecular system in which a molecule or an atomic cluster contains several interaction sites. These interaction sites are connected via inverse power interactions. By attaching a virtual charge to an interaction site, all inverse power interactions, including the Coulomb interactions between true electric charges, are formally treated in a unified fashion. The periodicity introduced by the periodic boundary condition, employed in simulations to eliminate the effects of surfaces, then allows us to adopt the idea of an Ewald sum, thereby being free from the cutoff. The Ewald sum is taken for the sum of the interactions, making use of the formula for the generalized zeta function proposed by the author. As an example, the potential energy of a molecular crystal, SnI4, in the low-pressure crystalline state, and of solid argon is examined, where van der Waals interactions bring about cohesion in these crystals. The Lennard-Jones potential is employed to model the cohesive interaction. The treatment is extended to molecular dynamics as well. The equations of motion that can generate an isobaric ensemble are derived. The technical aspects when carrying out large-scale simulations utilizing the Ewald method are briefly mentioned.
- 2010-02-15
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