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Configuration Path integral Monte Carlo approach to thermodynamical properties of dense plasmas

稠密等离子体热力学性质的配置路径积分蒙特卡罗方法

基本信息

批准号：
229818596
负责人：
Professor Dr. Michael Bonitz
金额：
--
依托单位：
Lehrstuhl Statistische Physik
依托单位国家：
德国
项目类别：
Research Grants
财政年份：
2013
资助国家：
德国
起止时间：
2012-12-31 至 2018-12-31
项目状态：
已结题

来源：
https://gepris.dfg.de/gepris/projekt/229818596?language=en
关键词：
Configuration Path integral Monte Carlo

项目摘要

This project focuses on the thermodynamic properties of dense quantum plasmas. Despite the remarkable progress in computer simulations, a first principle method that would allow to cover the whole density-temperature range with the required accuracy and efficiency is still missing. The reason is the fermion sign problem that prevents a reliable treatment of the plasma electrons.Recently we have developed a novel very promising approach: configuration path integral Monte Carlo (CPIMC). For test systems consisting of several tens of particles with low coupling and high quantum degeneracy where other methods, such as direct fermionic MC (DPIMC) fail, we could demonstrate that with CPIMC exact simulations are possible. With this, we recently could achieve a breakthrough in the ab initio description of the uniform electron gas -- a central ingredient of warm dense matter and dense quantum plasmas. At the same time we could demonstrate that previous fermionic simulation apporaches, such as restricted PIMC, are surprisingly inaccurate and unreliable and have to be revised.This projects aims at the systematic further development of CPIMC. We plan to extend it to larger particle numbers and moderate coupling strengths, extrapolate the results to the macroscopic limit and, in the long term, extend CPIMC to dense quantum plasmas. Due to the complementarity of DPIMC and CPIMC we expect that a combination of both methods will open the road for successful first principle simulations of quantum plasmas in a broad density-temperature range.

本项目主要研究稠密量子等离子体的热力学性质。尽管在计算机模拟方面取得了显着的进展，但仍然缺少一种能够以所需的精度和效率覆盖整个密度-温度范围的第一原理方法。原因是费米子符号问题阻碍了等离子体电子的可靠处理。最近我们开发了一种新颖的非常有前途的方法：配置路径积分蒙特卡罗（CPIMC）。对于由几十个低耦合和高量子简并粒子组成的测试系统，在其他方法，如直接费米子MC（DPIMC）失败的情况下，我们可以证明CPIMC精确模拟是可能的。有了这个，我们最近可以在均匀电子气的从头计算描述中取得突破-这是温暖致密物质和致密量子等离子体的核心成分。同时，我们也可以证明，以前的费米子模拟方法，如限制性的PIMC方法，是非常不准确和不可靠的，必须加以修正。我们计划将其扩展到更大的粒子数和适度的耦合强度，将结果外推到宏观极限，并在长期内，将CPIMC扩展到致密的量子等离子体。由于DPIMC和CPIMC的互补性，我们期望这两种方法的结合将为在宽密度-温度范围内成功进行量子等离子体的第一原理模拟开辟道路。