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Updated: Jan 11, 2026

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ΔSCF 激发能量在地面状态密度函数的梯子上升

Ethan Pollack1, Rohan Maniar1, John P Perdew1

  • 1Department of Physics and Engineering Physics, Tulane University, New Orleans, Louisiana 70118, United States.

The journal of physical chemistry. A
|November 13, 2025
PubMed
概括

使用三角形自相一致场 (ΔSCF) 的密度函数理论 (DFT) 计算显示,使用像SCAN这样的高级函数来提高激发状态的准确性. 然而,对于单个决定因素的方法来说,旋转翻转激发仍然具有挑战性.

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