Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn

Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn

We report results of an orbital-free ab initio molecular dynamics (OF-AIMD) study of the free liquid surface (FLS) of Sn at 1000 K and 600 K. A key ingredient in the OF-AIMD method is the local pseudopotential describing the ions-valence electrons interaction. We have used a force-matching method to...

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Main Authors: del Rio B. G., González L. E.
Format: Article
Language:English
Published: EDP Sciences 2017-01-01
Series:EPJ Web of Conferences
Online Access:https://doi.org/10.1051/epjconf/201715103003
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spelling doaj-720dffbb7a8d4d7cad94e8a1692049b52021-08-02T10:29:02ZengEDP SciencesEPJ Web of Conferences2100-014X2017-01-011510300310.1051/epjconf/201715103003epjconf_lam2017_03003Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sndel Rio B. G.0González L. E.1Departamento de Fisica Teórica, Facultad de Ciencias, Universidad de ValladolidDepartamento de Fisica Teórica, Facultad de Ciencias, Universidad de ValladolidWe report results of an orbital-free ab initio molecular dynamics (OF-AIMD) study of the free liquid surface (FLS) of Sn at 1000 K and 600 K. A key ingredient in the OF-AIMD method is the local pseudopotential describing the ions-valence electrons interaction. We have used a force-matching method to derive a local pseudopotential suitable to account for the variation of the forces from the bulk to the FLS. We obtain very good results for structural properties, such as the reflectivity, including the characteristic shoulder it presents in x-ray experiments. Moreover we have been able to study ab initio for the first time the evolution in some dynamical properties as we move from the central region, where the system behaves like the bulk liquid, to the FLS.https://doi.org/10.1051/epjconf/201715103003
collection DOAJ
language English
format Article
sources DOAJ
author del Rio B. G.
González L. E.
spellingShingle del Rio B. G.
González L. E.
Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn
EPJ Web of Conferences
author_facet del Rio B. G.
González L. E.
author_sort del Rio B. G.
title Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn
title_short Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn
title_full Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn
title_fullStr Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn
title_full_unstemmed Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn
title_sort orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of sn
publisher EDP Sciences
series EPJ Web of Conferences
issn 2100-014X
publishDate 2017-01-01
description We report results of an orbital-free ab initio molecular dynamics (OF-AIMD) study of the free liquid surface (FLS) of Sn at 1000 K and 600 K. A key ingredient in the OF-AIMD method is the local pseudopotential describing the ions-valence electrons interaction. We have used a force-matching method to derive a local pseudopotential suitable to account for the variation of the forces from the bulk to the FLS. We obtain very good results for structural properties, such as the reflectivity, including the characteristic shoulder it presents in x-ray experiments. Moreover we have been able to study ab initio for the first time the evolution in some dynamical properties as we move from the central region, where the system behaves like the bulk liquid, to the FLS.
url https://doi.org/10.1051/epjconf/201715103003
work_keys_str_mv AT delriobg orbitalfreeabinitiomoleculardynamicsstudyofthestaticstructureanddynamicpropertiesofthefreeliquidsurfaceofsn
AT gonzalezle orbitalfreeabinitiomoleculardynamicsstudyofthestaticstructureanddynamicpropertiesofthefreeliquidsurfaceofsn
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