Theory and simulation of Warm Dense Matter (WDM)

温稠密物质（WDM）的理论与模拟

• 批准号: 194147-2012
• 负责人: Dharmawardana, Chandre
• 金额: $ 1.24万
• 依托单位: Université de Montréal
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=569736
• 关键词: Theory; simulation; Warm; Dense; Matter

Materials systems contain electrons and ions interacting via quantum mechanical and electrostatic forces. Their accurate simulation has become a key component of every aspect of physical theory. Nevertheless, quantum simulations are currently limited to systems containing a small number of electrons (typically about a hundred) at T=0, while density functional theory (DFT) extends this further. However, the theoretical and computational tools for finite-T quantum simulations of strongly interacting systems are not currently available. Many topics ranging from energetic laser-matter interactions, high-energy density systems, inertial fusion, to 'hot' surface science and hot-carrier electronic printing/machining fall into the class of warm dense matter (WDM). Here finite-T quantum simulations are essential. One major component of this research effort is to provide the basic tools for finite-T DFT and the interpretation of the experiments emerging from the Canadian Consortium of Warm Dense Matter (CCWDM) research. The second major component of the project is the development of accurate classical maps for quantum systems using effective potentials that mimic quantum effects. These are used in classical simulations and integral equations to calculate pair-distribution functions and dynamic response functions, instead of the many-particle wavefunction. We have already demonstrated the possibility of this seemingly audacious program by establishing classical maps for 'benchmark' quantum problems like the uniform interacting electron liquid, and for hydrogen plasmas. The five-year project period would be devoted to the development of theory, computational algorithms and applications to WDM experimental results emerging from the CCWDM and from other laboratories. A study of the equation of state, static and dynamic conductivities, as well as the properties of two-temperature quasi-equilbria of jellium, H, Al, Au, C, Si are envisaged within this program. The computational expertise of the Universite de Montreal is a good fit to this program.

材料系统包含通过量子力学和静电力相互作用的电子和离子。它们的精确模拟已经成为物理理论各个方面的关键组成部分。 然而，量子模拟目前仅限于在T=0时包含少量电子（通常约100个）的系统，而密度泛函理论（DFT）进一步扩展了这一点。然而，强相互作用系统的有限T量子模拟的理论和计算工具目前还没有。从高能激光与物质的相互作用、高能量密度系统、惯性聚变到“热”表面科学和热载体电子印刷/加工等许多主题都属于热致密物质（WDM）的范畴。 这里有限T量子模拟是必不可少的。这项研究工作的一个主要组成部分是提供有限T DFT的基本工具和解释的实验出现在加拿大的热致密物质（CCWDM）的研究。 该项目的第二个主要组成部分是使用模拟量子效应的有效势为量子系统开发精确的经典映射。这些被用于经典模拟和积分方程计算对分布函数和动态响应函数，而不是多粒子波函数。 我们已经证明了这个看似大胆的计划的可能性，通过建立经典地图的“基准”量子问题，如均匀相互作用的电子液体，和氢等离子体。五年项目期将致力于发展理论、计算算法和应用于CCWDM和其他实验室产生的WDM实验结果。该程序设想了状态方程、静态和动态电导率以及结铁、H、Al、Au、C、Si的两温准平衡性质的研究。蒙特利尔大学的计算专业知识非常适合这个项目。