论文标题
相关的多个弗拉米式系统中规范合奏热平均值的波浪函数方法
Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems
论文作者
论文摘要
我们通过针对所需数量的颗粒数投射热菲尔德双状态，为规范集合热密度矩阵提供了波函数表示。所得的规范热状态遵守假想的时间进化方程。从平均场近似开始，其中规范的热状态成为反对称的Geminal功率波函数，我们探索了两个不同的方案以添加相关性：通过对相关的大型典型的热热状态进行编号，并通过将相关性添加到编号射击的平均固定状态。作为基准示例，我们使用编号项目的构型相互作用和基于AGP的扰动理论以最小的基础和六个位点哈伯德模型研究氢分子。
We present a wave function representation for the canonical ensemble thermal density matrix by projecting the thermofield double state against the desired number of particles. The resulting canonical thermal state obeys an imaginary time-evolution equation. Starting with the mean-field approximation, where the canonical thermal state becomes an antisymmetrized geminal power wave function, we explore two different schemes to add correlation: by number-projecting a correlated grand-canonical thermal state, and by adding correlation to the number-projected mean-field state. As benchmark examples, we use number-projected configuration interaction and an AGP-based perturbation theory to study the Hydrogen molecule in a minimal basis and the six-site Hubbard model.
