期刊
PHYSICAL REVIEW A
卷 85, 期 6, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.85.062504
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资金
- ARC [DP1096240]
- Australian Research Council [DP1096240] Funding Source: Australian Research Council
The inhomogeneous Singwi, Tosi, Land, and Sjolander (ISTLS) correlation energy functional of Dobson, Wang, and Gould [Phys. Rev. B 66, 081108(R) (2002)] has proved to be successful at predicting correlation energies in semihomogeneous systems, showing promise as a robust next step fifth-rung functional by using dynamic correlation to go beyond the limitations of the direct random-phase approximation (dRPA), but with similar numerical scaling with system size. In this work we test the functional on spherically symmetric, neutral, and charged atomic systems and find it gives excellent results (within 2mHa/e(-) except Be) for the absolute correlation energies of the neutral atoms tested, and good results for the ions (within 4mHa/e(-) except B+). In all cases it performs better than the dRPA. When combined with the previous successes, these new results point to the ISTLS functional being potentially suitable for high-accuracy, benchmark DFT correlation energy calculations in a wide range of systems.
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