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题名/责任者:

Introduction to time-dependent quantum mechanics with Python / Atanu Bhattacharya, India, Elliot R Bernstein.

出版发行项:

New Jersey : World Scientific, 2024.

ISBN:

9789811277160:

载体形态项:

xxvi, 318 pages ; 24 cm

丛编说明:

IISc lecture notes series, 2010-2402 ; volume 7

个人责任者:

Bhattacharya, Atanu, 1983- author.

附加个人名称:

Bernstein, E. R. (Elliot R.), author.

论题主题:

Quantum chemistry-Textbooks.

论题主题:

Quantum chemistry-Data processing-Textbooks.

论题主题:

Python (Computer program language)-Textbooks.

中图法分类号:

O641.12

一般附注:

Includes bibliographical references and index.

摘要附注:

"Computational spectroscopy and computational quantum chemical dynamics is a vast field in physical chemistry. Significant part of this field is developed based on the concepts of time-dependent quantum mechanics and its numerical implementations. This book gives an introduction to the Time-Dependent Quantum Chemistry for use with any introductory college/university course in optics, spectroscopy, kinetics, dynamics, or experimental physical chemistry or chemical physics of the kind usually taken by undergraduate and graduate students in physical chemistry. In this book, different concepts of time-dependent quantum mechanics are systematically presented by first giving emphasis on the contrasting viewpoint of classical and quantum mechanical motion of a particle, then by demonstrating the ways to find classical flavour in quantum dynamics, thereafter by formally defining the wavepacket which represents a quantum particle and finally by demonstrating numerical methods to explore the wavepacket dynamics in one dimension. Along with the analytical theory, accompanying Python chapters in this book take readers to a hands-on tour with Python programming by first giving them a quick introduction to the Python programming, then by introducing the position-space grid representation of the wavefunction, thereafter, by making them familiarized with the Fourier transform to represent the discretized wavefunction in momentum space, subsequently by showing the Python-based methodologies to express Hamiltonian operator in matrix form and finally by demonstrating the entire Python program which solves the wavepacket dynamics in one dimension under influence of time-independent Hamiltonian following split-operator approach. Rigorous class-testing of the presented lecture notes at the Indian Institute of Science, GITAM University and at NPTEL platform reveals that physical chemistry students, after thoroughly going through all chapters, not only develop an in-depth understanding of the wavepacket dynamics and its numerical implementations, but also start successfully writing their own Python code for solving any one dimensional wavepacket dynamics problem"--

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