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Updated: May 12, 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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优化调节的区间分离混合范德瓦尔斯密度功能,用于分子结合和准粒子表征

Elsebeth Schröder1, Raul Quintero-Monsebaiz1, Yang Jiao1

  • 1Department of Microtechnology and Nanoscience-MC2, Chalmers University of Technology, SE-41296 Gothenburg, Sweden.

Journal of physics. Condensed matter : an Institute of Physics journal
|April 25, 2025
PubMed
概括

我们引入了新的区间分离混合范德瓦尔斯密度函数 (vdW-DFs),用于准确的分子能量和准粒子预测. 这些功能,AHBR-mRSH和AHBR-mRSH*,为各种分子系统提供了比传统方法更好的性能.

关键词:
密度函数是一个密度函数.密度函数理论密度函数理论一般化了科恩·沙姆.分子准粒子是分子准粒子.范围分离的混合动力汽车.范德瓦尔斯 (Van der Waals) 是一个伟大的科学家.

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