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Updated: Jan 14, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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基数组对线性响应密度的影响 周期系统上的函数理论计算

Emmanuel Forson1, Taylor Parsons1, Marco Caricato1

  • 1Department of Chemistry, University of Kansas, 1567 Irving Hill Road, Lawrence, Kansas 66045, United States.

The journal of physical chemistry. A
|October 22, 2025
PubMed
概括

在使用密度函数理论与周期边界条件的扩展系统中,大基数集对于准确的电子属性计算至关重要. 包括扩散函数和更大的基数集可以提高与实验数据的一致性.

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