In a multitude of research problems at the forefront of hard- and soft-matter simulation, adequate sampling of the energy landscape is a major challenge. Overcoming the energy barriers in the search for equilibrium states and accurately characterizing temporal evolution that occurs as a system evolves through a series of minima limit progress in understanding materials synthesis and processing, biology, colloidal engineering, and earth sciences. Despite advances in computing hardware, brute-force application of conventional molecular dynamics and Monte Carlo methods is not sufficient in many cases. Specialized algorithms and methods have been developed to navigate the energy landscape. In this workshop, we will bring together experts in sampling methods across disciplines including physics, chemistry, materials science, engineering, and mathematics. We will discuss advances and challenges in methods such as transition-path sampling and transition-interface sampling, alchemical methods, umbrella sampling, identifying order parameters and collective variables, accelerated molecular dynamics, metadynamics, variational approaches, replica methods, and coarse-graining. This workshop is designed to achieve the needed cross-fertilization that will lead to collaborations between physical scientists, engineers, and mathematicians and advances in the field.
This workshop will include a poster session; a request for posters will be sent to registered participants in advance of the workshop.
(Pennsylvania State University)
Graeme Henkelman (University of Texas at Austin)
Tony Lelièvre (Ecole des Ponts ParisTech)
Mitchell Luskin (University of Minnesota, Twin Cities, School of Mathematics)
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung GmbH)
Danny Perez (Los Alamos National Laboratory, Theoretical Division T-1)