自旋交叉分子Fe（phen）$_2$（NCS）$_2$的密度泛函加动力学平均场论
Density Functional plus Dynamical Mean-Field Theory of the Spin-Crossover Molecule Fe(phen)$_2$(NCS)$_2$
摘要：
我们研究自旋交叉分子Fe（phen）$_2$（NCS）$_2$使用密度泛函理论（DFT）加上动力学平均场论，这允许访问无法实现与传统的量子化学或电子结构方法的观测。温度依赖的磁化率，电子添加和删除的光谱，和总能量的计算和实验进行比较。我们表明，适当的定量高自旋和低自旋状态之间的能量差，以及合理准确的值的磁化率可以得到当使用现实的相互作用参数。DFT和DFT+U计算的比较表明，动力学关联是至关重要的低自旋态的能量。此外，我们阐明了DFT+U和自旋密度泛函理论（SDFT）加U方法之间的差异，表明DFT+U可以恢复SDFT+U结果适当选择的现场交换相互作用。
英文摘要：
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure methods. The temperature dependent magnetic susceptibility, electron addition and removal spectra, and total energies are calculated and compared to experiment. We demonstrate that the proper quantitative energy difference between the high-spin and low-spin state, as well as reasonably accurate values of the magnetic susceptibility can be obtained when using realistic interaction parameters. Comparisons to DFT and DFT+U calculations demonstrate that dynamical correlations are critical to the energetics of the low-spin state. Additionally, we elucidate the differences between DFT+U and spin density functional theory (SDFT) plus U methodologies, demonstrating that DFT+U can recover SDFT+U results for an appropriately chosen on-site exchange interaction.
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