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Updated: Sep 8, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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通过重建伪价值电子密度来加速嵌入潜力优化

Ziyang Wei1, Jan-Niklas Boyn1, John Mark P Martirez2

  • 1Department of Mechanical and Aerospace Engineering Princeton University, Princeton, New Jersey 08544-5263, United States.

Journal of chemical theory and computation
|August 4, 2025
PubMed
概括

密度功能嵌入理论 (DFET) 可以使用伪价值仅 (PVO) 电子密度来加速. 这种方法可以加快化学反应的计算速度,同时保持高精度,使DFET更高效.

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