Multidimensional Quantum Dynamics

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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.