Theory and simulation of Warm Dense Matter (WDM)

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（通常约为100个）的系统，而密度泛函理论（DFT）进一步扩展了这一点。然而，目前还没有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、高能密度系统、惯性聚变到“热”表面科学和热载子电子印刷/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为有限t DFT提供基本工具，并解释加拿大热致密物质联盟（CCWDM）研究中出现的实验。

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.