Multidimensional Quantum Dynamics: MCTDH Theory and Applications 1st Edition by Hans-Dieter Meyer | (PDF) Free Download

Description

The first book dedicated to this new and powerful computational method begins with a comprehensive description of MCTDH and its theoretical background. There then follows a discussion of recent extensions of MCTDH, such as the treatment of identical particles, leading to the MCTDHF and MCTDHB methods for fermions and bosons. The third section presents a wide spectrum of very different applications to reflect the large diversity of problems that can be tackled by MCTDH. The result is handbook and ready reference for theoretical chemists, physicists, chemists, graduate students, lecturers and software producers.

User’s Reviews

Editorial Reviews: From the Inside Flap Science aims to correlate observable molecular properties with the internal workings of molecules as a means to design novel structures with specific properties. Determining atomic motion within molecules, i.e., their dynamics, is the key to this. With growing size it becomes impossible to implement the most precise and correct method, quantum mechanics. Computationally cheap classical mechanics are too crude for the finer points, which has led to the investment in improving quantum dynamical simulations for larger molecules. Better algorithms are more important than bigger computers, and MCTDH is the best to date. The first section of the book contains a comprehensive description of MCTDH and its theoretical background, and the second section a discussion of recent extensions of MCTDH, such as the treatment of identical particles, leading to the MCTDHF and MCTDHB methods for fermions and bosons. The third section presents a wide spectrum of very different applications to reflect the large diversity of problems that can be tackled by MCTDH. The result is a handbook and ready reference for theoretical chemists, physicists, chemists, graduate students, lecturers and software producers. From the Back Cover Science aims to correlate observable molecular properties with the internal workings of molecules as a means to design novel structures with specific properties. Determining atomic motion within molecules, i.e., their dynamics, is the key to this. With growing size it becomes impossible to implement the most precise and correct method, quantum mechanics. Computationally cheap classical mechanics are too crude for the finer points, which has led to the investment in improving quantum dynamical simulations for larger molecules. Better algorithms are more important than bigger computers, and MCTDH is the best to date. The first section of the book contains a comprehensive description of MCTDH and its theoretical background, and the second section a discussion of recent extensions of MCTDH, such as the treatment of identical particles, leading to the MCTDHF and MCTDHB methods for fermions and bosons. The third section presents a wide spectrum of very different applications to reflect the large diversity of problems that can be tackled by MCTDH. The result is a handbook and ready reference for theoretical chemists, physicists, chemists, graduate students, lecturers and software producers. About the Author Hans-Dieter Meyer is apl. Professor at the University of Heidelberg. He received his PhD in 1978 from the University of Gottingen under the supervision of Professor J.P. Toennies. A postdoctoral year working with W.H. Miller at Berkeley followed before he moved to Heidelberg in 1980. He has published more than 170 articles in refereed journals treating various problems including heavy-particle scattering, electron scattering, computation of resonances, semiclassical methods, quantum chaos, vibronic coupling, system-bath problems, and internal vibrational energy transfer. Over the last decade, this work was mainly concentrated on the development and application of the MCTDH method. Fabien Gatti is Research Associate Professor in the French Centre National de Recherche Scientifique (CNRS). He studied at the Ecole Normale Superieure de Cachan, has an aggregation in chemistry and received a Masters degree in quantum physics at the Ecole Normale Superieure of Paris (1996). He received his PhD in 1999 under supervision of Professor C. Iung in Montpellier. He spent a postdoctoral year in Heidelberg working with Professor Hans-Dieter Meyer before moving to Montpellier in 2002. His present work is concentrated on MCTDH and the derivation of kinetic energy operators in curvilinear coordinates. Graham Worth is a Research Fellow at the University of Birmingham. He studied chemistry at the University of Oxford and obtained his DPhil in 1992 under the supervision of Prof. W.G. Richards. Postdoctoral studies followed in Heidelberg, first at the EMBL, then at the University as a Marie-Curie Fellow, where he worked with Hans-Dieter Meyer on the development and implementation of the MCTDH method. After working at King?s College London and Imperial College he moved to Birmingham in 2005. His main research interest is the simulation and understanding of ultrafast laser experiments. Read more

Reviews from Amazon users which were colected at the time this book was published on the website:

⭐Even starting off with the wave function could be intimidating with so many indexes embedded in the summations of the single particle functions and each of their coefficients, both of which have an equation of motion. Serious algebra is required to derive these equations of motion by varying the wavefunction with respect to the function of interest, plugging it into the Frenkel-Dirac variational principle and isolating the associated derivative (using out of the box cancellations and compactification). However, its ending (the product of the derivative and imaginary number) is just layed out in the text. A simple google search shows Han Dieter Meyer’s lecture notes necessary to follow along with the derivation. After going through the first few chapters of those lecture notes, one can really appreciate subsequent chapters and they don’t disappoint. It applies Lagrange multipliers of scalar and alternative forms to find the maximum/minimum in presence of constraints, shows steps necessary to rectify the calculation of operators and so much more as implied by the table of contents and preface. Excellent book.

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