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Effective local potentials for orbital-dependent density functionals
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DOI：10.1063/1.2345650.png)
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摘要
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Practicality of the Kohn-Sham density functional scheme for orbital-dependent functionals hinges on the availability of an efficient procedure for constructing local exchange-correlation potentials in finite basis sets. We have shown recently that the optimized effective potential (OEP) method, commonly used for this purpose, is not free from difficulties. Here we propose a robust alternative to OEPs, termed effective local potentials (ELPs), based on minimizing the variance of the difference between a given nonlocal potential and its desired local counterpart. The ELP method is applied to the exact-exchange-only problem and shown to be promising for overcoming troubles with OEPs. (c) 2006 American Institute of Physics.
Keyword:
OPTIMIZED EFFECTIVE POTENTIALS
MOLECULES
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期刊
IF:
3.1
论文数:
7.2W
被引数:
23.8W
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