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首页> 外文期刊>The Journal of Chemical Physics >Calculations of the electronic structure of 3 d transition metal dimers with projector augmented plane wave method
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Calculations of the electronic structure of 3 d transition metal dimers with projector augmented plane wave method

机译：用投影机增强平面波法计算3d过渡金属二聚体的电子结构

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The projected augmented plane wave method provides an all-electron solution to the Kohn-Sham local density approximation to the electronic Schrodinger equation. By projecting the fast-varying parts of the single-particle orbitals onto a local basis it allows curate calculations for molecules and solids throughout the periodic table using a plane wave basis without the introduction of pseudopotentials. The method, thereby, preserves the efficiency required for applications to first-principles molecular dynamics simulations, while still allowing an unambiguous solution for stems containing strong scattering atoms such as transition metals. In this work, we made a comprehensive comparison of the structure and energetic properties of homonuclear 3d transition metal diatomic molecules as predicted by projector augmented lane wave and by various local basis methods. These molecules are particularly difficult to treat with plane-wave pseudopotential method. The bond energies, bond lengths, and vibrational frequencies for the lowest-lying multiplet states and calculated. Our results demonstrate that projector augmented plane wave calculations deliver the same level of accuracy as local basis methods.
机译：投影增强平面波方法为电子Schrodinger方程的Kohn-Sham局部密度近似提供了全电子解。通过将单粒子轨道的快速变化部分投影到局部基础上，它可以使用平面波基础对整个元素周期表中的分子和固体进行精确计算，而无需引入伪势。因此，该方法保留了应用于第一性原理分子动力学模拟所需的效率，同时仍然可以为含强散射原子的茎（例如过渡金属）提供明确的解决方案。在这项工作中，我们对投影机增强的车道波和各种局部基础方法预测的同核3d过渡金属双原子分子的结构和能量性质进行了全面比较。用平面波假电位法很难处理这些分子。最低处的多重态的键能，键长度和振动频率被计算出来。我们的结果表明，投影机增强的平面波计算可提供与本地基准方法相同的准确性。

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