Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 44: Condensed-matter simulations augmented by advanced statistical methodologies (joint session DY/CPP)

CPP 44.11: Vortrag

Mittwoch, 3. April 2019, 18:00–18:15, H20

Efficient Equilibration of Hard Particles with Collective Moves – A Comparison of Computational Methods — •Marco Klement and Michael Engel — Institute for Multiscale Simulation, Friedrich-Alexander-Universität Erlangen, Germany

Particle simulations are an important method to study the phase behavior of fluids and solids. A common task is structure prediction via thermal equilibration. Examples are crystallization or melting and the aging of glasses. Near the liquid-solid phase transition of hard spheres event driven molecular dynamics is known as most efficient. Monte Carlo simulations are boosted by event-chain in the same region. It is neither clear how equilibration does benefit from Newtonian motion nor how the efficiency of an algorithm should be quantified; and several ways are in use. Here we present further improvement of event-chain Monte Carlo by bringing the chain closer to natural movement with particle reflection events and quantify the improvement using different approaches from literature.