First principle quantum Monte Carlo and quantum dynamics simulation of warm dense matter

第一原理量子蒙特卡罗和热致密物质的量子动力学模拟

• 批准号: 426133371
• 负责人: Professor Dr. Michael Bonitz
• 金额: --
• 依托单位: Joint Institute for High Temperatures
• 依托单位国家: 德国
• 项目类别: Research Grants
• 资助国家: 德国
• 项目状态: 未结题
• 来源: https://gepris.dfg.de/gepris/projekt/426133371?language=en
• 关键词: First; principle; quantum; Monte; Carlo

Warm dense matter (WDM) -- exotic matter on the boundary between dense plasmas and highly excited solids -- is presently undergoing a dramatic development. This is fueled by impressive progress in modern experiments with high intensity lasers and free electron lasers. However, a reliable theory is missing. Even though density functional theory (DFT) has emerged as a promising tool, its key input -- the exchange correlation (XC) functional that is applicable to these complicated systems -- is largely unknown. At the same time, accurate data for the XC-functional of the warm dense electron gas -- a suitable model for warm dense matter -- were recently obtained by quantum Monte Carlo (QMC) simulations by the group of Michael Bonitz at Kiel University. Joining forces with the group of Pawel Levashov from Moscow -- an expert in DFT simulations of warm dense matter -- the present project will achieve breakthroughs in accurate finite-temperature DFT simulations of WDM, present simulations of novel compression experiments, and obtain extensive benchmark data from \textit{ab initio} QMC simulations for key parameters such as the static local field correction and the the dynamical structure factor.

热致密物质(WDM)是一种在高密度等离子体和高激发固体之间的奇异物质，目前正在经历戏剧性的发展。这是由高强度激光和自由电子激光的现代实验中令人印象深刻的进步所推动的。然而，缺乏一个可靠的理论。尽管密度泛函理论(DFT)已经成为一种很有前途的工具，但它的关键输入--适用于这些复杂系统的交换关联(XC)泛函--在很大程度上是未知的。与此同时，基尔大学的Michael Bonitz小组最近通过量子蒙特卡罗(QMC)模拟获得了温密电子气的XC泛函的准确数据，这是一个适合于温密物质的模型。与莫斯科的Pawel Levashov小组--温暖致密物质的DFT模拟专家--合作，本项目将在WDM的精确有限温度DFT模拟方面取得突破，提供新的压缩实验模拟，并从QMC模拟中获得广泛的基准数据，用于关键参数，如静态局部场校正和动态结构因子。