关联多费米子系统正则系综热平均的波函数方法
Wave function methods for canonical ensemble thermal averages in correlated many-fermion systems
摘要：
我们提出了一个波函数表示的正则系综热密度矩阵，通过投影的热场双态对所需的粒子数。由此产生的正则热态服从一个假想的时间演化方程。从平均场近似开始，正则热态成为反对称化的孪幂波函数，我们探索了两种不同的方案来增加相关性：通过数字投影相关的巨正则热态，并通过增加相关性的数字投影的平均场状态。作为基准例子，我们使用数投影组态相互作用和基于AGP的微扰理论研究氢分子在最小基和六位哈伯德模型。
英文摘要：
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.
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