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

Autor:	G. M. Bhuiyan, D. J. Gonzalez, Luis E. González
Jazyk:	angličtina
Rok vydání:	2011
Předmět:	OFAIMD Pseudopotential Condensed matter physics Chemistry LDA Physics QC1-999 Thermodynamics Electron DFT Molecular dynamics Condensed Matter::Materials Science Static and dynamic properties Physics::Atomic and Molecular Clusters Density functional theory Local-density approximation liquid metals
Zdroj:	EPJ Web of Conferences, Vol 15, p 01011 (2011)
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::107fc6ae747b53b199f282167f2907ad https://doaj.org/article/c1e92b535c7445ec9301b54787ba1d33 Zobrazit plný text záznamu