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Updated: Jul 12, 2025

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一个近乎时间可逆的方案,基于密度矩阵在格拉斯曼多元体上的推断,用于波恩-奥本海默分子动力学

Federica Pes1, Étienne Polack2, Patrizia Mazzeo1

  • 1Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, 56124 Pisa, Italy.

The journal of physical chemistry letters
|October 25, 2023
PubMed
概括

使用格拉斯曼推断的新近时间可逆 (QTR) 方案加速了波恩-奥本海默分子动力学 (BOMD) 模拟. 这种方法提供了准确的初始猜测,减少代和加快大分子系统的计算.

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