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Updated: May 30, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Published on: October 12, 2019

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预测的波函数外推方案加速平面波混合功能基础的波恩-奥本海默分子动力学模拟

Shizhe Jiao1, Lingyun Wan1, Jielan Li1

  • 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, Anhui Center for Applied Mathematics, University of Science and Technology of China, Hefei, Anhui 230026, China.

The journal of physical chemistry. A
|January 31, 2025
PubMed
概括

一种新的预测总是稳定的预测-校正 (PASPC) 方法加速了基于混合功能的Born-Oppenheimer分子动力学 (H-BOMD) 模拟. 这种方法降低了计算成本,并提高了分子和固体系统的精度.

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