论文标题
将波动驱动的顺序引入密度功能理论，使用逐序框架框架
Introducing fluctuation-driven order into density functional theory using the quantum order-by-disorder framework
论文作者
论文摘要
局部或半局部密度近似中的密度功能理论是材料模拟的强大工具，但在许多情况下，它努力描述由电子相互作用驱动的集体电子秩序。在这项工作中，显示了如何使用逐阶框架框架将任意，波动驱动的电子顺序引入密度功能理论。这是一种通过集体旋转和电荷波动来计算自由能校正的方法，该状态以自吻的方式托管静态顺序。实际上，将量子序列订购方法应用于密度功能理论的Kohn-Sham辅助系统，以对订单依赖性校正对交换 - 相关功能进行校正。密度功能理论中波动繁殖器的计算使结果完全第一原理。两种类型的顺序被视为示例 - 波动驱动的超导性和旋转列表 - 在每种情况下都会列出实施方案。
Density functional theory in the local or semi-local density approximation is a powerful tool for materials simulation, yet it struggles in many cases to describe collective electronic order that is driven by electronic interactions. In this work it is shown how arbitrary, fluctuation-driven electronic order may be introduced into density functional theory using the quantum order-by-disorder framework. This is a method of calculating the free energy correction due to collective spin and charge fluctuations about a state that hosts static order, in a self-consistent manner. In practical terms, the quantum order-by-disorder method is applied to the Kohn-Sham auxiliary system of density functional theory to give an order-dependent correction to the exchange-correlation functional. Calculation of fluctuation propagators within density functional theory renders the result fully first-principles. Two types of order are considered as examples -- fluctuation-driven superconductivity and spin nematic order -- and implementation schemes are presented in each case.
