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Updated: May 7, 2025

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检查局部约束违规对DFT中的能源计算的影响

Vaibhav Khanna1, Bikash Kanungo2, Vikram Gavini2,3

  • 1Department of Chemistry, University of Michigan, Ann Arbor, Michigan, USA.

Journal of computational chemistry
|January 2, 2025
PubMed
概括

密度函数理论 (DFT) 的计算显示,交换相关函数常常违反局部约束. 违规指数 (EVI) 的程度突出了这些问题,特别是在半经验函数中,影响了总能量.

关键词:
准确的条件,准确的条件.交换-相关性 (XC) 函数违规指数 (EVI) 的程度当地约束密度函数理论 (DFT)

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