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Updated: May 2, 2026

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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密度函数理论潜力中的高原:分析推导和有用的近似方法

Nathan E Rahat1, Eli Kraisler1

  • 1Fritz Haber Research Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem, 9091401 Jerusalem, Israel.

Journal of chemical theory and computation
|March 27, 2025
PubMed
概括

研究人员得出了Kohn-Sham潜力中高原的分析表达式,这是常见密度函数理论 (DFT) 近似中缺失的关键特征. 这一发现提高了电子结构计算的准确性.

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