Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms

Scope | Organization | Programme | Proceedings | Posters

 

Scope

This Winter School will cover modern quantum simulation techniques and their implementation on high-performance computers, in particular on parallel systems. The focus 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 will be covered:

• 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 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 - being mostly graduate students, postdocs as well as young researchers in the area of theoretical / computational physics and chemistry - are expected to have basic knowledge of quantum, classical, and statistical mechanics. They will benefit from this School by learning about recent methodological advances within and outside their field of specialization. In addition, they will get insights into recent software development and implementation issues involved, in particular in the context of high-performance computing.

Participants of the Winter School "Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms" 2002

Organization

The Winter School is organized by the John von Neumann Institute for Computing (Forschungszentrum Jülich), Lehrstuhl für Theoretische Chemie (Ruhr-Universität Bochum), and Institut für Theoretische Physik III (Universität Stuttgart). It is funded by the European Commission under Contract No HPCF-CT-2001-00391 and is carried out in the framework of the specific research and training programme "Improving Human Research Potential and the Socio-Economic Knowlegde Base". The local arrangements are supported by the Conference Service of the Forschungszentrum Jülich.

Scientific Programme Committee:
Johannes Grotendorst, NIC, Forschungszentrum Jülich
Dominik Marx, Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum
Alejandro Muramatsu, Institut für Theoretische Physik III, Universität Stuttgart

The organizing team at Forschungszentrum Jülich includes
Yasmin Abdel-Fattah, Dietrich Bartel, Elke Bielitza, Rüdiger Esser, Monika Marx, Bernd Krahl-Urban, Anke Reinartz

Venue

The Winter School will be held at the

Rolduc Conference Centre
Heyendahllaan 82
6464 EP Kerkrade
The Netherlands

Beginning of the Winter School: Monday, 25 February 2002, 9:30 h
End of the Winter School: Friday, 1 March 2002, 18:00 h

Programme

Programme as pdf-file:  Programme of Winter School "Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms" 2002 (PDF, 102 kB)

Monday, 25 February 2002

 

9.30-10.00	WELCOMES F. Hoßfeld D. Marx
10.00-11.00	Monte Carlo Methods: Overview and Basics M. Lewerenz, LADIR/Spectrochimie Moleculaire, Université Pierre et Marie Curie, Paris
11.00-11.30	Coffee Break
11:30-12:30	Pseudo Random Numbers: Generation and Quality Checks W. Janke, Institut für Theoretische Physik, Universität Leipzig
12.30-14.30	Lunch break
14.30-15.30	Diffusion and Green's Function Quantum Monte Carlo Methods J. B. Anderson, Department of Chemistry, Pennsylvania State University
15.30-16.30	Classical Molecular Dynamics G. Sutmann, Zentralinstitut für Angewandte Mathematik, Forschungszentrum Jülich
16.30-17.00	Coffee Break
17:00-18:00	Path Integration via Molecular Dynamics M. E. Tuckerman, Department of Chemistry and Courant Institute of Mathematical Sciences, New York University

Tuesday, 26 February 2002

9.00-10.00	Path Integral Monte Carlo D. M. Ceperley
10.00-11.00	Simulations of Fermions and the Sign Problem D. M. Ceperley
11.00-11.30	Coffee Break
11:30-12:30	Parallel Programming, Models, Tools and Performance Analysis B. Mohr
12.30-14.30	Lunch break
14.30-20:00	Visit to Research Centre Jülich
18:00-20:00	Reception and Dinner at the See-Casino

 

Wednesday, 27 February 2002

9.00-10.00	Static and Time-Dependent Many-Body Effects via Density-Functional Theory E. K. U. Gross, Institut für Theoretische Physik, Freie Universität Berlin
10.00-11.00	Ab Initio Molecular Dynamics and Ab Initio Path Integrals M. E. Tuckerman, Department of Chemistry and Courant Institute of Mathematical Sciences, New York University
11.00-11.30	Coffee Break
11:30-12:30	Integrators for Quantum Dynamics: A Numerical Analyst's Brief Review Ch. Lubich, Mathematisches Institut, Universität Tübingen
12.30-14.30	Lunch break
14.30-15.30	POSTER PRESENTATIONS (A1 - A40)
15.30-16.30	Quantum Molecular Dynamics with Wave Packets U. Manthe, Lehrstuhl für Theoretische Chemie, Technische Universität München
16.30-17.00	Coffee Break
17:00-18:00	Exchange Frequencies in 2D Solids: Example of Helium 2 Absorted on Graphite and the Wigner Crystal B. Bernu, Laboratoire Physique Théorique des Liquides, Université Pierre et Marie Curie, Paris

 

Thursday, 28 February 2002

9.00-10.00	Quantum Monte Carlo Simulations on Lattices F. F. Assaad, Institut für Theoretische Physik und Astrophysik, Universität Würzburg
10.00-11.00	Determinantal Methods on Lattices F. F. Assaad, Institut für Theoretische Physik und Astrophysik, Universität Würzburg
11.00-11.30	Coffee Break
11:30-12:30	Iteratively Solving Large Sparse Linear Systems on Parallel Computers M. Bücker, Institute for Scientific Computing, Aachen University of Technology
12.30-14.30	Lunch break
14.30-15.30	POSTER PRESENTATIONS (B1 - B41)
15.30-16.30	Effective Hamiltonian Approach for Strongly Correlated Lattice Models S. Sorella, International School for Advanced Studies, SISSA Trieste
16.30-17.00	Coffee Break
17:00-18:00	The LDA + DMFT Approach to Materials with Strong Electronic Correlations D. Vollhardt, Lehrstuhl für Theoretische Physik III, Universität Augsburg

 

Friday, 1 March 2002

9.00-10.00	Statistical Analysis of Simulations: Data Correlations and Error Estimation W. Janke, Institut für Theoretische Physik, Universität Leipzig
10.00-11.00	Nonadiabatic Dynamics: Mean-Field and Surface Hopping N. Doltsinis, Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum
11.00-11.30	Coffee Break
11:30-12:30	Long-Range Interactions in Many-Particle Simulation P. Gibbon, Zentralinstitut für Angewandte Mathematik, Forschungszentrum Jülich
12.30-14.30	Lunch break
14.30-15.30	Reptation Quantum Monte Carlo S. Moroni, National Institute for the Physics of Matter, INFM, Trieste
15.30-16.30	Dynamic Properties via Fixed Centroid Path Integrals R. Ramírez, Instituto Ciencia de Materiales de Madrid
16.30-17.00	Coffee Break
17:00-18:00	Relieving the Fermionic and the Dynamical Sign Problem: Multilevel Blocking Monte Carlo Simulations R. Egger, Institut für Theoretische Physik IV, Universität Düsseldorf
19:00-22:00	Organ Recital and Farewell Dinner

 

Proceedings

The proceedings have been published in the NIC Series:

NIC Series Volume 10:
Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms - Lecture Notes
Johannes Grotendorst, Dominik Marx, Alejandro Muramatsu (Editors)
Winter School, 25 February - 01 March 2002,
Rolduc Conference Centre, Kerkrade, The Netherlands
ISBN 3-00-009057-6
February 2002, 548 pages
 Quantum simulations of complex many-body systems: from theory to algorithms, lecture notes (pdf, 9 MB)

 

NIC Series Volume 14
Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms - Audio-Visual Lecture Notes
Johannes Grotendorst, Dominik Marx, Alejandro Muramatsu (Editors)
Winter School, 25 February - 01 March 2002,
Rolduc Conference Centre, Kerkrade, The Netherlands
ISBN 3-00-010000-8
November 2002, DVD

Posters

Abstracts of the poster presentations have been published in the NIC Series:

NIC Series Volume 11:
Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms - Poster Presentations
Johannes Grotendorst, Dominik Marx, Alejandro Muramatsu (Editors)
Winter School, 25 February - 01 March 2002,
Rolduc Conference Centre, Kerkrade, The Netherlands
ISBN 3-00-009058-4
February 2002, 194 pages
 Quantum simulations of complex many-body systems : from theory to algorithms, poster presentations (pdf, 624 kB)

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