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The classical-map hyper-netted-chain (chnc) method and associated novel density-functional techniques for warm dense matter

机译:经典图超网链(chnc)方法和相关的新颖的密度函数技术处理温暖的致密物质

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摘要

The advent of short-pulse lasers, nanotechnology, as well as shock-wave techniques have created new states of matter (e.g., warm dense matter) that call for new theoretical tools. Ion correlations, electron correlations, as well as bound states, continuum states, partial degeneracies and quasi-equilibrium systems need to be addressed. Bogoliubov\u2019s ideas of timescales can be used to discuss the quasi-thermodynamics of nonequilibrium systems. A rigorous approach to the associated many-body problem turns out to be the computation of the underlying pair-distribution functions gee, gei, and gii, that directly yield nonlocal exchange-correlation potentials, free energies etc., valid within the timescales of each evolving system. An accurate classical map of the strongly-quantum uniform electron-gas problem given by Dharma-wardana and Perrot is reviewed. This replaces the quantum electrons at T = 0 by an equivalent classical fluid at a finite temperature Tq, and having the same correlation energy. The classical map is used with classical molecular dynamics (CMMD) or hyper-netted-chain integral equations (CHNC) to determine the pair-distribution functions (PDFs), and hence their thermodynamic and linear transport properties. The CHNC is very efficient for calculating the PDFs of uniform systems, while CMMD is more adapted to nonuniform systems. Applications to 2D and 3D quantum fluids, Si metal-oxide-field-effect transistors, Al plasmas, shock-compressed deuterium, two-temperature plasmas, pseudopotentials, as well as calculations for parabolic quantum dots are reviewed.
机译:短脉冲激光,纳米技术以及冲击波技术的出现创造了新的物质状态(例如,热致密物质),需要新的理论工具。离子相关性,电子相关性以及束缚态,连续态,部分简并和准平衡系统都需要解决。 Bogoliubov的时间尺度思想可用于讨论非平衡系统的准热力学。解决相关多体问题的一种严格方法是计算潜在的成对分布函数gee,gei和gii,这些函数直接产生非局部交换相关势,自由能等,在每个时标内均有效不断发展的系统。回顾了由Dharma-wardana和Perrot给出的强量子均匀电子-气体问题的精确经典图。这将在有限温度Tq处用等效经典流体替换T = 0处的量子电子,并且具有相同的相关能。经典图与经典分子动力学(CMMD)或超网链积分方程(CHNC)一起使用,以确定对分布函数(PDF),从而确定它们的热力学和线性传输性质。 CHNC对于计算统一系统的PDF非常有效,而CMMD更适合非统一系统。综述了2D和3D量子流体,Si金属氧化物场效应晶体管,Al等离子体,冲击压缩的氘,两温等离子体,伪电势以及抛物线量子点的计算方法。

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  • 作者

    Dharma-Wardana, M. W. C.;

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  • 年度 2012
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  • 原文格式 PDF
  • 正文语种 eng
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