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Lattice energies of molecular solids from the random phase approximation with singles corrections

机译:分子固相的晶格能量来自单相校正的随机相近似

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We use the random phase approximation (RPA) method with the singles correlation energy contributions to calculate lattice energies of ten molecular solids. While RPA gives too weak binding, underestimating the reference data by 13.7% on average, much improved results are obtained when the singles are included at the GW singles excitations (GWSE) level, with average absolute difference to the reference data of only 3.7%. Consistently with previous results, we find a very good agreement with the reference data for hydrogen bonded systems, while the binding is too weak for systems where dispersion forces dominate. In fact, the overall accuracy of the RPA+GWSE method is similar to an estimated accuracy of the reference data. Published by AIP Publishing.
机译:我们使用具有单重相关能量贡献的随机相位近似(RPA)方法来计算十个分子固体的晶格能量。虽然RPA提供的绑定太弱,但平均将参考数据低了13.7%,但是当将单打包含在GW单打激励(GWSE)级别时,可以获得大大改善的结果,与参考数据的平均绝对差仅为3.7%。与以前的结果一致,我们发现与氢键体系的参考数据非常吻合,而对于弥散力占优势的体系,结合力太弱。实际上,RPA + GWSE方法的整体准确性类似于参考数据的估计准确性。由AIP Publishing发布。

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