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首页> 外文期刊>The Journal of Chemical Physics >Toward improved density functionals for the correlation energy
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Toward improved density functionals for the correlation energy

机译:向相关能量寻求改进的密度泛函

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摘要

Eleven density functionals, including some of the most widely used ones, are tested on their abilityto predict nonrelativistic, electron correlation energies for the 17 atoms from He to Ar, the 17 cationsfrom Li+ to K+, and 11 1S state atoms from Ca to Rn. They all lead to relatively poor predictions forthe heavier atoms. Reparametrization of these functionals improves their performance for lightatoms but does not alleviate their problems with the heavier, closed-shell atoms. Several novel,few-parameter, density functionals for the correlation energy are developed heuristically. Four newfunctionals lead to qualitatively improved predictions for the heavier atoms without unreasonablycompromising accuracy for the lighter atoms. Further progress would be facilitated by reliableestimates of electron correlation energies for more atoms, particularly heavy ones.
机译:测试了11个密度泛函,包括一些使用最广泛的密度泛函,以预测其从He到Ar的17个原子,从Li +到K +的17个阳离子以及从Ca到Rn的11个1S状态原子的非相对论性,电子相关能的能力。它们都导致对较重原子的相对较差的预测。这些功能的重新参数化可以提高其对光原子的性能,但不能减轻其对重原子,闭壳原子的困扰。启发式地开发了几种新颖的,相关参数很少的,密度函数。四个新功能可以对重原子进行定性改进,而又不会不合理地降低较轻原子的准确性。通过可靠地估计更多原子,特别是重原子的电子相关能,将有助于进一步的发展。

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