Unified quantum molecular dynamics method based on centroid molecular dynamics and semiempirical molecular orbital theory

Ohta Y.; Ohta K.; Kinugawa K.

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Unified quantum molecular dynamics method based on centroid molecular dynamics and semiempirical molecular orbital theory

机译：基于质心分子动力学和半经验分子轨道理论的统一量子分子动力学方法

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摘要

We have developed a unified quantum molecular dynamics method, in which the centroid molecular dynamics including the quantum effect of atomic nuclei is unified with the semiempirical molecular orbital calculation for the atomic configuration generated in the molecular dynamics. This unified method has successfully been applied to a couple of diatomic molecular systems for examining its performance. The method has yielded excellent agreement with exact quantum results and taken sufficiently short CPU time for practical use. (C) 2003 Wiley Periodicals, Inc. [References: 33]

机译：我们已经开发出一种统一的量子分子动力学方法，该方法将质心分子动力学（包括原子核的量子效应）与半经验分子轨道计算统一起来，以计算分子动力学中产生的原子构型。这种统一的方法已成功应用于两个双原子分子系统，以检查其性能。该方法已经获得了与精确的量子结果极好的一致性，并且在实际使用中花费了足够短的CPU时间。（C）2003 Wiley Periodicals，Inc. [参考：33]

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《International Journal of Quantum Chemistry》 |2003年第5期|共8页
作者
Ohta Y.; Ohta K.; Kinugawa K.;
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正文语种 eng
中图分类结构化学;
关键词
Centroid molecular dynamics; Diatomic molecular systems; Quantum effect; Semiempirical molecular orbital theory; Unified quantum molecular dynamics; Ab-initio; Para-hydrogen; Water clusters; Excess proton; Formulation; Density; Simulation; Spectra; Equilibrium; Parameters;

机译：质心分子动力学;双原子分子系统;量子效应;半经验分子轨道理论;统一量子分子动力学;Ab初始;杂氢;水团簇;过量质子;配方;密度;模拟;光谱;平衡;参数;

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专利

1. Unified quantum molecular dynamics method based on centroid molecular dynamics and semiempirical molecular orbital theory [J] . Ohta Y., Ohta K., Kinugawa K. International Journal of Quantum Chemistry . 2003,第4a5期

机译：基于质心分子动力学和半经验分子轨道理论的统一量子分子动力学方法
2. A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics [J] . Shiga M., Miura S., Tachikawa M. The Journal of Chemical Physics . 2001,第20期

机译：从头计算分子轨道理论和路径积分分子动力学的统一方案
3. Development of Constraint Algorithm for the Number of Electrons in Molecular Orbitals Consisting Mainly 4f Atomic Orbitals of Rare-Earth Elements and Its Introduction to Tight-Binding Quantum Chemical Molecular Dynamics Method [J] . Akira Endou, Hiroaki Onuma, Sun-ho Jung, Japanese Journal of Applied Physics. Part 1, Regular Papers, Brief Communications & Review Papers . 2007,第4B期

机译：主要由稀土元素构成的4f原子轨道的分子轨道中的电子数量约束算法的发展及其紧密结合量子化学分子动力学方法的介绍
4. Acetone-Water Mixtures: Molecular Dynamics Using a Semiempirical Intermolecular Potential [C] . Noelia Faginas-Lago, Margarita Alberti, Andrea Lombardi, International conference on computational science and its applications . 2017

机译：丙酮-水混合物：使用半经验分子间势的分子动力学
5. Applications of semiempirical and ab initio molecular orbital theory to the molecular design of a new dental restorative material [D] . Harris, Charles David 2002

机译：半经验和从头算分子轨道理论在新型牙科修复材料分子设计中的应用
6. Charge Transfer Through Single- and Double-strand DNAs: Simulations Based on Molecular Dynamics and Molecular Orbital Methods [O] . Ken-ichi Dedachi, Takayuki Natsume, Taisuke Nakatsu, -1

机译：通过单链和双链DNA的电荷转移：基于分子动力学和分子轨道方法的模拟
7. Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics [O] . Hele, Timothy, Willatt, Michael J, Muolo, Andrea, 2015

机译：质心分子动力学和环状聚合物分子动力学与精确量子动力学的关系

Unified quantum molecular dynamics method based on centroid molecular dynamics and semiempirical molecular orbital theory

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