Applications of Quantum Dynamics in Chemistry
Applications of Quantum Dynamics in Chemistry
复制标题
量子动力学在化学中的应用
DOI：
10.1007/978-3-319-53923-2
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
André Nauts
中科院分区：
文献类型：
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作者：
F. Gatti;B. Lasorne;H. Meyer;André Nauts
这本书解释了分子量子动力学的用法和应用，这是一种用量子力学计算来处理分子中的电子和原子核的方法。这卷化学讲稿面向理论化学领域的研究生和博士后，以及来自邻近领域的研究生、研究人员和教师，如量子物理、生物化学、生物物理学，或任何其他对理论化学中正在兴起的方法感兴趣并希望在其提供的机会中获得经验的人。对于对依赖时间的量子力学的说明性例子感兴趣的教师来说，它也是有用的，因为现实波包的动画已经设计成有助于可视化。
假设有了量子力学的基本知识，作者将他们的解释与最近的实验研究联系起来，在这些实验研究中，分子量子动力学被证明是成功的，并且是理解实验结果所必需的。反应散射、光化学、隧穿、飞秒和阿秒化学及光谱学、冷化学或交叉光束实验等例子说明了该方法的有效性。这本书将复杂的形式主义限制在必要的范围内，并以一种自成一体和清楚解释的方式，为读者提供了实践练习的介绍和指导。对于感兴趣的读者，可选择补充连续解释和数学。
读者将学习如何使用MCTDH程序包应用示例模拟(多配置时间依赖的Hartree计算)。因此，读者可以获得运行他们自己的模拟的工具，并将它们应用于他们的问题。从示例中选择的脚本和程序代码可作为补充材料提供。
这本书弥合了现有的基础理论化学教科书和专注于复杂应用的研究专著之间的差距。它是每个想要对分子量子动力学模拟有充分了解并获得运行自己的模拟的基本经验的人的必读读物。
This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. This volume of Lecture Notes in Chemistry addresses graduate students and postdocs in the field of theoretical chemistry, as well as postgraduate students, researchers and teachers from neighboring fields, such as quantum physics, biochemistry, biophysics, or anyone else who is interested in this rising method in theoretical chemistry, and who wants to gain experience in the opportunities it can offer. It can also be useful for teachers interested in illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets have been designed to assist in visualization.
Assuming a basic knowledge about quantum mechanics, the authors link their explanations to recent experimental investigations where Molecular Quantum Dynamics proved successful and necessary for the understanding of the experimental results. Examples including reactive scattering, photochemistry, tunneling, femto- and attosecond chemistry and spectroscopy, cold chemistry or crossed-beam experiments illustrate the power of the method. The book restricts complicated formalism to the necessary and in a self-contained and clearly explained way, offering the reader an introduction to, and instructions for, practical exercises. Continuative explanation and math are optionally supplemented for the interested reader.
The reader learns how to apply example simulations with the MCTDH program package (Multi Configuration Time Dependent Hartree calculations). Readers can thus obtain the tools to run their own simulations and apply them to their problems. Selected scripts and program code from the examples are made available as supplementary material.
This book bridges the gap between the existing textbooks on fundamental theoretical chemistry and research monographs focusing on sophisticated applications. It is a must-read for everyone who wants to gain a sound understanding of Molecular Quantum Dynamics simulations and to obtain basic experience in running their own simulations.