Dependence of the normal modes on the electronic structure of various phases of ice as calculated by ab initio methods

Authors: Jenkins S.; Kirk S.R.; Côté A.S.; Ross D.K.; Morrison I.

Source: Canadian Journal of Physics, Volume 81, Numbers 1-2, January 2003 , pp. 225-231(7)

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Abstract:

The charge-density distribution in various phases of ice is used to explore the information that can be obtained about the preferred directions of motion of atoms so as to investigate the possibility of the creation of more efficient and computationally cost-effective dynamical matrices. PACS Nos.: 63.20Dj, 31.90+s, 71.10-w

Nous utilisons la distribution de densité de charge dans différentes phases de glace pour évaluer l'information qui peut être obtenue au sujet des directions privilégiées de mouvement des atomes afin d'étudier la possibilité de généreré des matrices dynamiques de façon plus efficace et requérant moins de calculs numériques. [Traduit par la Rédaction]

Document Type: Research article

Publication date: 2003-01-01

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