量子化学视角下的动力学平均场论
Dynamical mean-field theory from a quantum chemical perspective
摘要：
本文从量子化学的角度研究了动力学平均场论.动力学平均场论提供了一种形式主义，以扩大有限系统的量子化学方法无限的周期性问题内的局部相关近似。此外，量子化学技术可以用来构造新的从头算哈密顿量和杂质求解DMFT。在这里，我们探讨了一些实现这些目标的方法。首先，我们提出一个非正式的概述动力学平均场论连接到量子化学语言。接下来，我们描述了动态平均场论的实现，其中我们从从头算Hartree-Fock哈密顿量开始，避免了DMFT的许多应用中存在的双重计数问题。然后，我们探讨使用的配置相互作用的DMFT的层次结构作为一个近似求解的杂质问题。我们还研究了一些数值问题的DMFT内的收敛。我们的研究是在立方氢模型的背景下进行的，这是一个简单但具有挑战性的相关方法测试。最后，我们总结了未来的发展方向。
英文摘要：
We investigate the dynamical mean-field theory (DMFT) from a quantum chemical perspective. Dynamical mean-field theory offers a formalism to extend quantum chemical methods for finite systems to infinite periodic problems within a local correlation approximation. In addition, quantum chemical techniques can be used to construct new ab-initio Hamiltonians and impurity solvers for DMFT. Here we explore some ways in which these things may be achieved. First, we present an informal overview of dynamical mean-field theory to connect to quantum chemical language. Next we describe an implementation of dynamical mean-field theory where we start from an ab-initio Hartree- Fock Hamiltonian that avoids double counting issues present in many applications of DMFT. We then explore the use of the configuration interaction hierarchy in DMFT as an approximate solver for the impurity problem. We also investigate some numerical issues of convergence within DMFT. Our studies are carried out in the context of the cubic hydrogen model, a simple but challenging test for correlation methods. Finally we finish with some conclusions for future directions.
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