Messanae Universitas Studiorum

Ab-initio molecular dynamics: selected applications to liquids

Galli, G. Ab-initio molecular dynamics: selected applications to liquids. Accademia Peloritana dei Pericolanti Classe FF.MM.NN., 69. pp. 95-101.

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Abstract

The approach to the study of electronic and thermodynamical properties of condensed matter systems proposed some years ago by Car and Parrinello has made it possible to perform molecular dynamics simulations with parameter-free potentials: interatomic forces due to the quantun electronic system are derived from flrst-principles, within the framework of density functional theory. A description of the Car-Parrinello method is given and selected applications to liquids are briefly outlined, in particular the investigation of diamond melting and the properties of liquid carbon (I-C), as well as the study of molten potassium silicides.

Item Type: Article
Subjects: M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Scienze Fisiche, Matematiche e Naturali > 1991 > Supplemento 2
M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Scienze Giuridiche, Economiche e Politiche > 1991 > Supplemento 2
M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Lettere, Filosofia e belle Arti > 1991 > Supplemento 2
Depositing User: Dr M P
Date Deposited: 25 Sep 2012 11:11
Last Modified: 25 Sep 2012 11:11
URI: http://cab.unime.it/mus/id/eprint/781

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