Theory and simulation of Warm Dense Matter (WDM)

材料系统包含电子和离子，它们通过量子力学和静电力相互作用。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时含有少量电子(通常约为100个)的系统，而密度泛函理论(DFT)则进一步扩展了这一点。然而，目前还没有用于强相互作用系统的有限T量子模拟的理论和计算工具。从高能激光-物质相互作用、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。在这里，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为有限温度密度泛函提供基本工具，并解释加拿大温致密物质联合会(CCWDM)研究中出现的实验。 该项目的第二个主要组成部分是利用模仿量子效应的有效势为量子系统开发精确的经典地图。在经典的模拟和积分方程组中，这些函数被用来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，我们已经为诸如均匀相互作用的电子液体和氢等离子体这样的‘基准’量子问题建立了经典映射。这个为期五年的项目期将致力于发展理论、计算算法和对来自CCWDM和其他实验室的WDM实验结果的应用。本计划将研究凝胶、H、Al、Au、C、Si的物态方程、静态和动态电导以及两个温度的准平衡性质。蒙特利尔大学的计算专业知识非常适合这个项目。

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.