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Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory

机译:相关矩阵重归一化理论有效准确地处理电子相关性

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摘要

We present an efficient method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to the evaluation of the expectation values of two particle operators in the many-electron Hamiltonian. The method is free of adjustable Coulomb parameters, and has no double counting issues in the calculation of total energy, and has the correct atomic limit. We demonstrate that the method describes well the bonding and dissociation behaviors of the hydrogen and nitrogen clusters, as well as the ammonia composed of hydrogen and nitrogen atoms. We also show that the method can satisfactorily tackle great challenging problems faced by the density functional theory recently discussed in the literature. The computational workload of our method is similar to the Hartree-Fock approach while the results are comparable to high-level quantum chemistry calculations.
机译:我们提出了一种有效的方法来计算强相关电子系统的电子结构和总能量。该方法将传统的单粒子算子的Gutzwiller近似扩展到对多电子哈密顿量中两个粒子算子的期望值的评估。该方法没有可调节的库仑参数,并且在总能量的计算中没有重复计算的问题,并且具有正确的原子极限。我们证明该方法很好地描述了氢和氮团簇以及由氢和氮原子组成的氨的键合和解离行为。我们还表明,该方法可以令人满意地解决文献中最近讨论的密度泛函理论所面临的巨大挑战性问题。我们方法的计算工作量类似于Hartree-Fock方法,但结果可与高级量子化学计算相媲美。

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