Title of article
Ab initio molecular-dynamics simulation method for complex liquids Original Research Article
Author/Authors
Fuyuki Shimojo، نويسنده , , Kozo Hoshino، نويسنده , , Y. Zempo، نويسنده ,
Issue Information
دوهفته نامه با شماره پیاپی سال 2001
Pages
4
From page
364
To page
367
Abstract
The atomic structure and the electronic states of complex liquids, such as liquid chalcogens, which consist of the chain- and/or the ring-molecules, are investigated by means of the ab initio molecular-dynamics simulation. We clarify the microscopic mechanism of the semiconductor-metal transition in liquid alkali tellurides and liquid arsenic chalcogenides.
Keywords
Liquid semiconductor , Molecular-dynamics , First-principles , Ab initio , simulation , Liquid metal , Density functional theory
Journal title
Computer Physics Communications
Serial Year
2001
Journal title
Computer Physics Communications
Record number
1135819
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