论文标题

玻色子的密度矩阵功能理论降低:基础和应用

Reduced Density Matrix Functional Theory for Bosons: Foundations and Applications

论文作者

Liebert, Julia

论文摘要

密度功能理论构成了现代电子结构计算的主力,尽管其有利的计算成本,尽管它通常无法描述密切相关的系统。克服这些困难的一种特别有希望的方法是降低密度矩阵功能理论(RDMFT):它放弃了$ n $ - 粒子波函数的复杂性,同时明确允许分数职业数量。该论文的目的是为基态和激发状态能量计算启动和建立一个骨气RDMFT。由Onsager和Penrose标准的激励,将RDMFT识别为描述Bose-Einstein冷凝物(BEC)的一种特别合适的方法,我们得出了Bogoliubov政权中同质BEC的通用功能。值得注意的是,普遍功能的梯度在完全凝结的状态下排斥。这引入了BEC力的新概念,该概念为量子耗尽提供了普遍的解释,因为它仅基于量子状态的几何形状。在论文的第二部分中,我们提出并制定了玻感量子系统中的集合RDMFT靶向激发。这项工作进一步凸显了凸分析对未来功能理论发展的潜力。确实,通过诉诸凸分析的几个概念,我们成功地为玻色子提供了$ \ boldsymbol {w} $的全面基础,用于玻色子的集合RDMFT,这是基于Ritz变化原则的概括和受约束的搜索形式主义的进一步的。特别是,我们解决了新兴的$ n $代表性问题,导致保利(Pauli)著名的排除原则对玻色氏混合国家(Bosonic Mixed State)的概括。

Density functional theory constitutes the workhorse of modern electronic structure calculations due to its favourable computational cost despite the fact that it usually fails to describe strongly correlated systems. A particularly promising approach to overcome those difficulties is reduced density matrix functional theory (RDMFT): It abandons the complexity of the $N$-particle wave function and at the same time explicitly allows for fractional occupation numbers. It is the goal of this thesis to initiate and establish a bosonic RDMFT for both ground state and excited state energy calculations. Motivated by the Onsager and Penrose criterion which identifies RDMFT as a particularly suitable approach to describe Bose-Einstein condensates (BECs), we derive the universal functional for a homogeneous BEC in the Bogoliubov regime. Remarkably, the gradient of the universal functional is found to diverge repulsively in the regime of complete condensation. This introduces the new concept of a BEC force, which provides a universal explanation for quantum depletion since it is merely based on the geometry of quantum states. In the second part of the thesis, we propose and work out an ensemble RDMFT targeting excitations in bosonic quantum systems. This endeavour further highlights the potential of convex analysis for the development of functional theories in the future. Indeed by resorting to several concepts from convex analysis, we succeeded to provide a comprehensive foundation of $\boldsymbol{w}$-ensemble RDMFT for bosons which is further based on a generalization of the Ritz variational principle and a constrained search formalism. In particular, we solve the emerging $N$-representability problem leading to a generalization of Pauli's famous exclusion principle to bosonic mixed states.

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