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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Autori principali: Driver, K. P., Cohen, R. E., Wu, Zhigang, Militzer, B., Ríos, P. López, Towler, M. D., Needs, R. J., Wilkins, J. W.
Natura: Artigo
Lingua:Inglês
Pubblicazione: National Academy of Sciences 2010
Soggetti:
Physical Sciences
Accesso online: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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