Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics

Srinivasan S. Iyengar; H. Bernhard Schlegel; Gregory A. Voth

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Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics

机译：以原子为中心的密度矩阵传播（ADMP）：使用Bohmian力学的概括

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We present a generalization for the atom-centered density matrix propagation (ADMP) approach to ab initio molecular dynamics that allows for a quantum-mechanical treatment of the nuclear degrees of freedom while adiabatically time-propagating the electronic degrees of freedom. This generalization uses the Bohmian approach to quantum mechanics. The regular ADMP equations are seen to arise in the special case of the h → 0 limit of the current formalism. Semiclassical approximations are also discussed, and rigorous error estimates are provided to define the accuracy of the current formalism.

机译：我们提出了一种以原子为中心的密度矩阵传播（ADMP）方法从头算分子动力学的一般化方法，该方法允许对核自由度进行量子力学处理，同时绝热地进行电子自由度的时间传播。这种概括使用了Bohmian方法进行量子力学。在当前形式主义的h→0极限的特殊情况下，可以看到规则的ADMP方程式出现了。还讨论了半经典近似，并提供了严格的误差估计以定义当前形式主义的准确性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2003年第37期|共9页
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Srinivasan S. Iyengar; H. Bernhard Schlegel; Gregory A. Voth;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics [J] . Srinivasan S. Iyengar, H. Bernhard Schlegel, Gregory A. Voth The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2003,第37期

机译：以原子为中心的密度矩阵传播（ADMP）：使用Bohmian力学的概括
2. Gauging the Flexibility of the Active Site in Soybean Lipoxygenase-1 (SLO-1) through an Atom-Centered Density Matrix Propagation (ADMP) Treatment That Facilitates the Sampling of Rare Events [J] . Prasad Phatak, Isaiah Sumner, Srinivasan S. Iyengar The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2012,第34期

机译：通过以原子为中心的密度矩阵传播（ADMP）处理来衡量大豆脂氧合酶1（SLO-1）活性位点的灵活性，以促进稀有事件的采样
3. Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom-Centered Density Matrix Propagation (ADMP) Approach [J] . Nadia Rega, Srinivasan S. Iyengar, Gregory A. Voth, The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2004,第13期

机译：混合的从头算起/经验分子动力学：结合ONIOM方案与以原子为中心的密度矩阵传播（ADMP）方法
4. Nonlocality in Bohmian mechanics [C] . Zati Amalina binti Mohd Abdul Ghafar, Shahidan bin Radiman, Chng Han Siong UKM FST Postgraduate Colloquium . 2018

机译：博姆米亚力学的非竞选
5. Bohmian quantum mechanics with quantum trajectories. [D] . Jeong, Yeuncheol. 2010

机译：带有量子轨迹的玻色子量子力学。
6. Gauging the flexibility of the active site in soybean lipoxygenase-1 (SLO-1) through an atom-centered density matrix propagation (ADMP) treatment that facilitates the sampling of rare events [O] . Prasad Phatak, Isaiah Sumner, Srinivasan S. Iyengar -1

机译：计量的活性位点的灵活性大豆脂氧合酶-1（sLO-1）通过一个原子为中心的密度矩阵传播（aDmp）治疗促进罕见事件的采样
7. Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics† [O] . Srinivasan S. Iyengar, H. Bernhard Schlegel, Gregory A. Voth 2003

机译：以原子为中心的密度矩阵传播（aDmp）：使用波希米亚力学的推广†

Atom-Centered Density Matrix Propagation (ADMP): Generalizations Using Bohmian Mechanics

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