涨落局域场方法计算具有强集体电子关联的一维分子自由能
Fluctuating local field approach to free energy of 1D molecules with strong collective electronic correlations
摘要：
在最近开发的波动局部场（FLF）方法内，考虑了领先的集体电子波动对分子系统的原型1D模型的自由能的影响。FLF方法是平均场论的一种非微扰扩展，其中自洽的有效常数场被涨落场所取代。积分的波动场的数值精确地允许占集体电子波动介导的这个字段没有任何假设，其幅度，非线性度等使用半填充哈伯德环作为基准系统，我们发现，FLF方法显着提高了平均场估计的自由能，特别是低于平均场Neél温度。我们进一步证明，平均场的结果可以得到更大的改善，引入多模FLF计划，另外考虑到子领先的波动。讨论了实际分子热力学的可能应用。
英文摘要：
The impact of leading collective electronic fluctuations on a free energy of a prototype 1D model for molecular systems is considered within the recently developed Fluctuating Local Field (FLF) approach. The FLF method is a non-perturbative extension of a mean-field theory, where a self-consistent effective constant field is replaced by a fluctuating one. Integrating the fluctuating field out numerically exactly allows to account for collective electronic fluctuations mediated by this field without any assumptions on their magnitude, degree of nonlinearity, etc. Using a half-filled Hubbard ring as a benchmark system, we find that the FLF method noticeably improves a mean-field estimation for the free energy, in particular below the mean-field Neél temperature. We further demonstrate that the mean-field result can be even more improved introducing a multi-mode FLF scheme that additionally takes into account sub-leading fluctuations. Possible applications for the thermodynamics of real molecules are also discussed.
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