The School on numerical analysis and algorithms at the exascale CoS-1: Classical N-body methods for complex systems on massively parallel architectures is the third out of four training workshops organised by HPC-LEAP for the students enrolled on the programme.

 

 

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Overview of the HPC Applications

 

Overview of the HPC Applications.

Lectures by Prof. T. Lippert.

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Introduction to statistical physics

 

Introduction to statistical physics: a review of the essentials of statistical physics will be presented, with applications to biological systems.

Lecture by Prof. G. Gompper .

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Phase Transitions and Critical Phenomena

 

Phase Transitions and Critical Phenomena.

Lecture by Prof. G. Gompper.

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Soft Matter Physics

 

Soft Matter Physics.

Lecture by Prof. G. Gompper.

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Monte Carlo Simulation, Molecular Dynamics Simulation, Free Energy Calculations

 

The essentials of the Monte Carlo method and the statistical techniques for understanding the output of these simulation will be described. Efficient simulation of the molecular dynamics induced by short-ranged interactions will be discussed. Software techniques to maintain and update lists of nearby particles will be presented allowing students to develop code to model examples of these systems.

Lectures by Prof. C. Dellago.

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Rare events, Enhanced sampling

 

Rare events and Enhanced sampling.

Lecture by Prof. M. Parrinello.

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Short range interactions

 

Short range interactions.

Efficient simulation of the molecular dynamics induced by short-ranged interactions. Software techniques to maintain and update lists of nearby particles will be presented allowing students to develop code to model examples of these systems.

Lecture by Prof. M. Abraham.

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Liouville operators and nuerical integration algorithms in molecular dynamics, Multiple time-step integrators

 

Liouville operators and nuerical integration algorithms in molecular dynamics, Multiple time-step integrators.

Lecture by Dr. M. Tuckerman.

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Molecular modelling, DNA

 

Molecular modelling, DNA.

Lecture by Dr. M. Orozco.

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Resonance-free multiple time-steps integrators

 

Resonance-free multiple time-steps integrators: The isokinetic ensemble and Colored-noise methods.

Lecture by Dr. M. Tuckerman.

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