A combined variational and diagrammatic quantum Monte Carlo approach to the many-electron problem
A combined variational and diagrammatic quantum Monte Carlo approach to the many-electron problem
复制标题
DOI：
10.1038/s41467-019-11708-6
复制
发表时间：
2019-08-19
影响因子：
16.6
通讯作者：
Haule, Kristjan
中科院分区：
文献类型：
--
作者：
Chen, Kun;Haule, Kristjan
理查德·费曼提出的两个最有影响力的思想是费曼图法和他的变分方法。在这里，我们表明，结合两者，并引入图解量子蒙特卡罗方法，导致了一个强大而准确的解算器来解决一般的固态问题，在这个问题中，宏观数量的电子通过长程库仑排斥相互作用。我们将它应用于固体的典型问题--均匀电子气，这是密度泛函理论成功描述真实材料的核心，但90多年来它一直没有得到充分的解决。我们的方法允许我们计算精确的动量和频率分辨的自旋和电荷响应函数。这种方法可以应用于许多适度相互作用的电子系统，包括现实金属和半导体固体的模型。
Two of the most influential ideas developed by Richard Feynman are the Feynman diagram technique and his variational approach. Here we show that combining both, and introducing a diagrammatic quantum Monte Carlo method, results in a powerful and accurate solver to the generic solid state problem, in which a macroscopic number of electrons interact by the long range Coulomb repulsion. We apply it to the quintessential problem of solid state, the uniform electron gas, which is at the heart of the density functional theory success in describing real materials, yet it has not been adequately solved for over 90 years. Our method allows us to calculate numerically exact momentum and frequency resolved spin and charge response functions. This method can be applied to a number of moderately interacting electron systems, including models of realistic metallic and semiconducting solids.