Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids
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DOI：
10.1103/physrevb.81.115126
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发表时间：
2010-03-01
影响因子：
3.7
通讯作者：
Kresse, Georg
中科院分区：
文献类型：
--
作者：
Harl, Judith;Schimka, Laurids;Kresse, Georg
我们提出的晶格常数，体积模量，和原子化能量的固体使用绝热连接波动耗散框架内评估的相关能量和应用随机相位近似。最近，我们已经显示[物理。103，056401（2009）]，在该近似中很好地描述了几何性质和生成热。我们将这项研究扩展到一个更大的材料集，并专注于金属的处理和冷冻核近似引入的效果。
We present lattice constants, bulk moduli, and atomization energies of solids using the correlation energy evaluated within the adiabatic connection fluctuation-dissipation framework and applying the random-phase approximation. Recently, we have shown [Phys. Rev. Lett. 103, 056401 (2009)] that geometrical properties and heats of formation are well described within this approximation. We extend this study to a larger set of materials and focus on the treatment of metals and the effect introduced by the frozen-core approximation.