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Quantum Monte Carlo computations of phase stability, equations of state, and elasticity of high-pressure silica

Silica (SiO(2)) is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. First principle density functional theory (DFT) methods have often been used to accurately predict properties of silicates, but fundamental failures occur. Such failures o...

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Detalhes bibliográficos
Main Authors: Driver, K. P., Cohen, R. E., Wu, Zhigang, Militzer, B., Ríos, P. López, Towler, M. D., Needs, R. J., Wilkins, J. W.
Formato: Artigo
Idioma:Inglês
Publicado em: National Academy of Sciences 2010
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC2906913/
https://ncbi.nlm.nih.gov/pubmed/20457932
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0912130107
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