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Density functional theory guided Monte Carlo simulations: Application to melting of Na13
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10.1063/1.3684628
/content/aip/journal/jcp/136/6/10.1063/1.3684628
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/6/10.1063/1.3684628
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The structures optimized at DFT-PBE level of theory.

Image of FIG. 2.
FIG. 2.

Number of SMP energy evaluations for Nth DFT energy evaluations are plotted at temperatures 87 K and 275 K.

Image of FIG. 3.
FIG. 3.

Absolute energy difference (USMP − UDFT) for Nth DFT energy evaluation are plotted at 200 K.

Image of FIG. 4.
FIG. 4.

Heat Capacity CV (in eV/K) as a function of temperature T (in K).

Image of FIG. 5.
FIG. 5.

The RMS bond length fluctuation or the Lindemann factor (δrms) as the function of temperature T (in K).

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/content/aip/journal/jcp/136/6/10.1063/1.3684628
2012-02-13
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theory guided Monte Carlo simulations: Application to melting of Na13
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/6/10.1063/1.3684628
10.1063/1.3684628
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