CECAM workshop on:
Upscaling from ab initio to Molecular Dynamics:
Interatomic Potentials and Hybrid Methods

Motivation and objectives

The ability to perform large-scale atomistic simulations with accurate atomic interactions plays a key role in various areas of science and engineering the workshop will focus on the use of quantum mechanical methods and interatomic potentials to describe atomic interactions in an accurate and computationally efficient manner.  The workshop will also address the use of these tools to obtain information and parameters that characterize the fundamental processes that govern the macroscopic behavior of materials and can be used in meso- and macro-scale modeling.

The proposed workshop will bring together world experts in various field such as Physics, Chemistry, Materials Science and Engineering to address critical issues regarding the use of ab initio quantum mechanical methods and classical interatomic potentials to perform large-scale simulations of a variety of materials. We will focus on recent advances that allow the study of complex phenomena such as condensed phase chemical reactions and high stress or high strain rate processes.

Because this area of research is in constant development, a key objective of the proposed workshop is to gather and discuss the latest results obtained on complex systems. The different methods will be largely described, including technical details. We expect that such extensive discussions will lead to a comprehensive understanding of the various tools available in this broad field; the accuracy and range of application of each approach need to be critically assessed.

We also expect that due to the high level of activity and remaining challenges in this field, several collaborations will be initiated or strengthened during this workshop.

 Back to workshop home page