First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation
First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation
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DOI：
10.1088/1361-648x/ab2032
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发表时间：
2019-06
期刊：
影响因子：
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通讯作者：
Z. Ye;Yongxin Yao;Xin Zhao;Caizhuang Wang;K. Ho
中科院分区：
文献类型：
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作者：
Z. Ye;Yongxin Yao;Xin Zhao;Caizhuang Wang;K. Ho
我们提出了一种方法，这是在Gutzwiller波函数的框架下，但超越了通常采用的Gutzwiller近似，以提高处理相关效应的准确性和灵活性。详细的形式主义描述的二聚体，这是直截了当地推广到更复杂的周期性散装系统。该方法的准确性证明通过评估的势能曲线的自旋单线态N2二聚体，自旋三线态O2二聚体，和一维氢链。该方法的计算工作量可以很容易地处理高效的并行计算。
We propose an approach that is under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. Detailed formalism is described for a dimer which is straightforwardly generalized later to more complicated periodic bulk systems. The accuracy of the approach is demonstrated by evaluating the potential energy curves of spin-singlet N2 dimer, spin-triplet O2 dimer, and 1D hydrogen chain. The computational workload of the approach can be easily handled by efficient parallel computing.