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Highly Efficient Free Energy Calculations of the Fe Equation of State Using Temperature-Dependent Effective Potential Method

[Image: see text] Free energy calculations at finite temperature based on ab initio molecular dynamics (AIMD) simulations have become possible, but they are still highly computationally demanding. Besides, achieving simultaneously high accuracy of the calculated results and efficiency of the computa...

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Detalles Bibliográficos
Autores principales:	Mosyagin, Igor, Hellman, Olle, Olovsson, Weine, Simak, Sergei I., Abrikosov, Igor A.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2016
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5199118/ https://www.ncbi.nlm.nih.gov/pubmed/27700093 http://dx.doi.org/10.1021/acs.jpca.6b08633

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