NIC Series Volume 10: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms Lecture Notes Johannes Grotendorst Dominik Marx Alejandro Muramatsu Winter School, 25 February - 01 March 2002, Rolduc Conference Centre, Kerkrade The Netherlands ISBN 3-00-009057-6 February 2002, 548 pages Audio-Visual Version

Preface

This Winter School continues a series of schools and conferences in Computational Science organized by the John von Neumann Institute for Computing (NIC). The topics of the School, Quantum Monte Carlo and Quantum Molecular Dynamics, play an outstanding role in many NIC research projects which use the supercomputing facilities provided by the Central Institute for Applied Mathematics (ZAM) of the Research Centre Jülich. The programme of the Winter School covers modern quantum simulation techniques and their implementation on high-performance computers, in particular on parallel systems. The focus clearly is on numerical methods which are tailored to treat large quantum systems with many coupled degrees of freedom ranging from superfluid Helium to chemical reactions. Among others, the following topics are treated by twenty-five lectures:

	Diffusion and Green's function Monte Carlo
	Path integral Monte Carlo and Molecular Dynamics
	Car-Parrinello / ab initio Molecular Dynamics
	Real-time quantum dynamics for large systems
	Lattice and continuum algorithms
	Exchange statistics for bosons and fermions / sign problem
	Parallel numerical techniques and tools
	Numerical integration and random numbers

This strongly interdisciplinary School aims at bridging three ``gaps'' in the vast field of large-scale quantum simulations. The first gap is between chemistry and physics, the second one between typical graduate courses in these fields and state-of-the-art research, and finally the one between the Monte Carlo and Molecular Dynamics communities. The participants will benefit from this School by learning about recent methodological advances within and outside their field of specialization. In addition, they get insight into recent software developments and implementation issues involved, in particular in the context of high-performance computing.

The lecturers of this Winter School come from chemistry, physics, mathematics and computer science and this is true for the audience as well. Participants from thirty mainly European countries attend the NIC Winter School, and eighty contributions have been submitted for the poster sessions. This overwhelming international resonance clearly reflects the attractiveness of the programme and demonstrates the willingness of the participants to play an active role in this high-level scientific School.

The scientific programme was worked out by Johannes Grotendorst (Research Centre Jülich), Dominik Marx (Ruhr-Universität Bochum), and Alejandro Muramatsu (Universität Stuttgart). The programme structure consists of overview lectures on various important fields, focus lectures on Quantum Monte Carlo and Quantum Molecular Dynamics methods, and special lectures on numerical and computational techniques.

Many organizations and individuals have contributed significantly to the success of this Winter School. Without the financial support of the European Commission within the framework of the specific research and training programme ``Improving Human Research Potential'' this one-week School on quantum simulation methods would not have been possible. We are grateful for the generous financial support by the Federal Ministry for Education and Research (BMBF) and by the Research Centre Jülich as well as for the help provided by its Conference Service and its Central Institute for Applied Mathematics.

We are greatly indebted to the local organization committee at Forschungszentrum Jülich who did the bigger part of the preparing work, namely Rüdiger Esser (Finance), Bernd Krahl-Urban (Accommodaton and Registration) and Monika Marx (Web Management, Proceedings), and last but not least the conference secretaries Yasmin Abdel-Fattah, Elke Bielitza and Anke Reinartz. Special thanks go to Monika Marx for her tireless commitment concerning the editing and realization of this book. Furthermore, we appreciate the work of Stephan Brück who supported the difficult typesetting with great care. Finally, we would like to thank both the Ruhr-Universität Bochum and the Universität Stuttgart for their support of this activity in the area of high-end scientific education.

The nature of a Winter School requires the notes of the lectures to be available at the meeting. In this way, the participants have the chance to work through the lectures thoroughly during or after the lectures. We are very thankful to all authors who provided written contributions to this book of lecture notes. It is intended to serve as a future standard reference to the rapidly evolving field of quantum simulations of complex many-body systems. The articles give a broad review of modern time-independent and time-dependent methods as well as of the relevant state-of-the-art numerical and parallel computation techniques. In addition to such traditional text-based proceedings, audio-visual proceedings will be produced. All lectures will be recorded on video. After the School these recordings combined with the slides will be made available to the participants on DVD and to the general scientific community in the internet at http://www2.fz-juelich.de/nic-series/volume10/, the same place where the book of lecture notes is published.

Jülich, Bochum, and Stuttgart
February 2002

Johannes Grotendorst
Dominik Marx
Alejandro Muramatsu

Contents of Lecture Notes

top