论文标题
从头开始路径积分蒙特卡洛模拟中的有效电子力和电势
Effective electronic forces and potentials from ab initio path integral Monte Carlo simulations
论文作者
论文摘要
相关量子多体系统的严格描述是当代物理和相关学科中最具挑战性的任务之一。在这种情况下，一个特别有用的工具是有效对电位的概念，这些概念始终如一地考虑了复杂的多体介质的影响。在这项工作中，我们提出了广泛的，高度准确的\ emph {ab intio}路径积分蒙特卡洛（PIMC）在存在均匀电子气体（UEG）的情况下有效相互作用的结果和两个电子之间的有效力。这使我们可以直接了解有限尺寸的效果，从而为新颖的领域分解和方法学进步开辟了可能性。此外，我们提供了不可阻止的数值证明，以在中等耦合条件下两个电子之间有效吸引，而没有基础离子结构的介导。最后，我们将精确的PIMC结果与线性响应理论的有效潜力进行了比较，并证明了它们对动态结构因子的描述的有用性。所有PIMC结果均可在线免费提供，可以用作新开发和近似值的详尽基准。
The rigorous description of correlated quantum many-body systems constitutes one of the most challenging tasks in contemporary physics and related disciplines. In this context, a particularly useful tool is the concept of effective pair potentials that take into account the effects of the complex many-body medium consistently. In this work, we present extensive, highly accurate \emph{ab initio} path integral Monte Carlo (PIMC) results for the effective interaction and the effective force between two electrons in the presence of the uniform electron gas (UEG). This gives us a direct insight into finite-size effects, thereby opening up the possibility for novel domain decompositions and methodological advances. In addition, we present unassailable numerical proof for an effective attraction between two electrons under moderate coupling conditions, without the mediation of an underlying ionic structure. Finally, we compare our exact PIMC results to effective potentials from linear-response theory, and we demonstrate their usefulness for the description of the dynamic structure factor. All PIMC results are made freely available online and can be used as a thorough benchmark for new developments and approximations.
