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Updated: Sep 15, 2025

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参数化减弱交换用于通用的TDHF@vW应用程序

Barry Y Li1, Tim Duong1, Tucker Allen1

  • 1Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, California 90095, USA.

The Journal of chemical physics
|July 15, 2025
PubMed
概括

我们为时间依赖的Hartree-Fock (TDHF) 方法开发了新的参数化,提高了分子光学间隙的精度. 这种方法提供了一种具有成本效益的方法,可以实现对分子性质的高准确性预测.

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