IIA和IIIB族二元氧化物结合能和结构参数的扩散量子Monte Carlo计算
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
摘要：
本文应用扩散量子蒙特卡罗（DMC）方法计算了二元氧化物CaO，SrO，BaO，Sc_2O_3，Y_2O_3和La_2O_3的结合能和结构参数。我们计算的目的是系统地量化DMC方法研究这种类型的金属氧化物的准确性。DMC的结果进行了比较与本地，半本地和混合密度泛函理论（DFT）的近似，以及与实验测量。DMC方法产生的结合能与实验测量的平均绝对偏差为0.18（2）eV，而与本地，半本地和混合DFT近似的偏差分别为3.06，0.94和1.23 eV，这些氧化物。对于晶格常数，DMC、局部、半局部和混合DFT近似的平均绝对偏差分别为0.017（1）、0.07、0.05和0.04 μ m。DMC是一种高精度的方法，在描述这些二元氧化物的结合能和结构参数方面优于DFT近似。
英文摘要：
We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3 and La2O3. The aim of our calculations is to systematically quantify the accuracy of the DMC method to study this type of metal oxides. The DMC results were compared with local, semi-local and hybrid Density Functional Theory (DFT) approximations as well as with experimental measurements. The DMC method yields cohesive energies for these oxides with a mean absolute deviation from experimental measurements of 0.18(2) eV, while with local, semi-local and hybrid DFT approximations the deviation is 3.06, 0.94 and 1.23 eV, respectively. For lattice constants, the mean absolute deviation in DMC, local, semi-local and hybrid DFT approximations, are 0.017(1), 0.07, 0.05 and 0.04 Å, respectively. DMC is highly accurate method, outperforming the DFT approximations in describing the cohesive energies and structural parameters of these binary oxides.
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