首页> 外文会议>NATO advanced research workshop on atomistic aspects of epitaxial growth >AB INITIO THERMODYNAMICS AND STATISTICAL MECHANICS OF DIFFUSION, GROWTH, AND SELF-ASSEMBLY OF QUANTUM DOTS
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AB INITIO THERMODYNAMICS AND STATISTICAL MECHANICS OF DIFFUSION, GROWTH, AND SELF-ASSEMBLY OF QUANTUM DOTS

机译:AB Initio热力学和统计机制的扩散,生长和量子点的自组装

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Recent developments in methodology enable us to extend the density-functional theory approach, that primarily focuses on the self-consistent electronic structure, to poly-atomic complexes with 10,000 and more atoms, atomic motion over time scales of seconds, and involved statistics. In this contribution we will sketch recent density-functional theory-based hybrid methods, which bridge the length and time scales from those of electron orbitals to meso- and macroscopic proportions, and present some results for crystal growth and the self-assembly of nano-scale structures.
机译:方法论的最新发展使我们能够扩展密度功能理论方法,主要集中在自我一致的电子结构上,以10,000和更多原子,截至秒的时间尺度的原子动作,以及涉及统计数据的多份复合物。在这一贡献中,我们将绘制最近的基于密度功能理论的混合方法,该混合方法将来自电子轨道的长度和时间尺度桥接到中间和宏观比例,并呈现一些晶体生长和纳米自组装的结果规模结构。

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