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The potential energy surface (PES) is a central quantity in the modelling of materials properties. Ab initio total energy methods like density-functional theory are increasingly used to probe the PES in order to determine not only the equilibrium configurations of particular systems, but also potential energy barriers for certain processes and/or attempt frequencies. The goal of the workshop is to discuss current issues and perspectives in the underlying theoretical concepts and methods, as well as corresponding applications in the fields of heterogeneous catalysis, crystal growth or biophysics.
A focus of PPES-IV will be on big-data-driven materials science, e.g. the Materials Encyclopaedia and the development of Big-Data Analytics tools for materials
science of the NoMaD Center of Excellence.
After successful meetings in 1994, 1999, and 2005, the workshop stays within the interdisciplinary tradition of the PPES series and aims at bringing together scientists with different backgrounds, e.g. in condensed matter physics, materials science, computational physics, chemistry, and industry. There will be experts of the field of total-energy calculations, scientists who develop or enhance methods, and those who apply the information gained by these techniques. Attendance is by invitation only, and the maximum number of participants is 40. There will be talks in the morning and in the evening. In between there will be ample time for informal discussions and practical (e.g. skientific) sessions on the workshop's topic
View the slide show of the 2005 meeting.
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