Accurate Bulk Properties from Approximate Many-Body Techniques
Accurate Bulk Properties from Approximate Many-Body Techniques
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DOI：
10.1103/physrevlett.103.056401
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发表时间：
2009-07-31
影响因子：
8.6
通讯作者：
Kresse, Georg
中科院分区：
文献类型：
--
作者：
Harl, Judith;Kresse, Georg
对于从头开始的电子结构计算，相关能的随机相位近似被认为是精确交换能的适当补充。我们发现，用这种近似方法计算的晶格常数、固体的原子化能和金属表面的吸附能与实验结果非常吻合。由于该方法相当有效，并且可以很好地处理离子、金属和范德华键合系统，因此它是一个非常有前途的选择，可以改进密度泛函理论计算，而无需诉诸更苛刻的扩散蒙特卡罗或量子化学方法。
For ab initio electronic structure calculations, the random-phase approximation to the correlation energy is supposed to be a suitable complement to the exact exchange energy. We show that lattice constants, atomization energies of solids, and adsorption energies on metal surfaces evaluated using this approximation are in very good agreement with experiment. Since the method is fairly efficient and handles ionic, metallic, and van der Waals bonded systems equally well, it is a very promising choice to improve upon density functional theory calculations, without resorting to more demanding diffusion Monte Carlo or quantum chemical methods.