科研之友
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摘要
In order to remedy some of the shortcomings of the random phase approximation (RPA) within adiabatic connection fluctuation-dissipation (ACFD) density functional theory, we introduce a short-ranged, exchange-like kernel that is one-electron self-correlation free and exact for two-electron systems in the high-density limit. By tuning a free parameter in our model to recover an exact limit of the homogeneous electron gas correlation energy, we obtain a nonlocal, energy-optimized kernel that reduces the errors of RPA for both homogeneous and inhomogeneous solids. Using wave-vector symmetrization for the kernel, we also implement RPA renormalized perturbation theory for extended systems, and demonstrate its capability to describe the dominant correlation effects with a low-order expansion in both metallic and nonmetallic systems. The comparison of ACFD structural properties with experiment is also shown to be limited by the choice of norm-conserving pseudopotential.
- 出版日期2016-1-19
