Dependence of the normal modes on the electronic structure of various phases of ice as calculated by ab initio methods
CANADIAN JOURNAL OF PHYSICS(2011)
摘要
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.
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关键词
cost effectiveness,normal modes,charge density,electronic structure
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