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Updated: Jun 7, 2025

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移位错误会毒害密度函数的多体扩张

Dustin R Broderick1, John M Herbert1

  • 1Department of Chemistry & Biochemistry, The Ohio State University 151 W. Woodruff Ave. Columbus Ohio 43210 USA herbert@chemistry.ohio-state.edu.

Chemical science
|November 21, 2024
PubMed
概括

多体膨胀与密度函数理论相结合,显示了由于自我相互作用错误导致的离子-水相互作用的重大错误. 基于能量的选可以减轻这些问题,但建议对这种量子化学方法保持谨慎.

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