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Updated: Jun 2, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

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双电网和混合精度方法加速平面波混合功能电子结构计算

Bingkun Hou1, Sheng Chen1, Xinming Qin1

  • 1Hefei National Research Center for Physical Sciences at the Microscale, Key Laboratory of the Ministry of Education for Mathematical Foundations and Applications of Digital Technology, and Anhui Center for Applied Mathematics, University of Science and Technology of China, Hefei, Anhui 230026, China.

Journal of chemical theory and computation
|January 17, 2025
PubMed
概括

新的计算技术加速了材料科学领域的混合功能计算. 这些方法提高了密度函数理论 (DFT) 预测电子结构的效率,从而实现了更大的模拟.

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