论文标题
大规范合奏中的有限温度多体扰动理论
Finite-temperature many-body perturbation theory in the grand canonical ensemble
论文作者
论文摘要
提出了有限的多体扰动理论，该理论在电力系列中扩展了电子势头，化学势，内部能量和熵在相等的基础上。二阶扰动校正对这些热力学特性的二阶扰动校正的分析公式是在时间独立的，非时代的代数派生中获得的一到四个指数及其产品的热平均值。它们从数值上重现了基准数据，作为在广泛温度范围内的热式配置相互作用结果的数值衍生物获得的基准数据。
A finite-temperature many-body perturbation theory is presented that expands in power series the electronic grand potential, chemical potential, internal energy, and entropy on an equal footing. Sum-over-states and sum-over-orbitals analytical formulas for the second-order perturbation corrections to these thermodynamic properties are obtained in a time-independent, nondiagrammatic, algebraic derivation, relying on the sum rules of the Hirschfelder-Certain degenerate perturbation energies in a degenerate subspace as well as nine algebraic identities for zeroth-order thermal averages of one- through four-indexed quantities and of products thereof. They reproduce numerically exactly the benchmark data obtained as the numerical derivatives of the thermal-full-configuration-interaction results for a wide range of temperature.
