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An Orbital-free Molecular Dynamics Study of Static and Dynamic Properties of Liquid Sn

Author(s): Bhuiyan G. M. | González L.E. | González D.J.

Journal: EPJ Web of Conferences
ISSN 2100-014X

Volume: 15;
Start page: 01011;
Date: 2011;
Original page

Keywords: Static and dynamic properties | liquid metals | OFAIMD | DFT | LDA | Pseudopotential

The static and dynamic properties of liquid Sn at two different thermodynamic states have been studied from the Orbital Free Ab-Initio Molecular Dynamics (OFAIMD) simulation method. This method is based on the density functional theory (DFT) of Hohenberg and Kohn. The exchange and correlation interaction is described here with the local density approximation (LDA). We, in this study, have developed a pseudopotential model to describe the external non-Coulombic interaction acting on an electron; this is an essential ingredient of the theory. We have studied several static and dynamic properties of the system. The calculated results are found to be good in agreement with the available experimental data. They are also found to be of similar accuracy as those of other ab-initio studies.

Tango Jona
Tangokurs Rapperswil-Jona

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