The LCGTO-DFT program deMon (density of Montreal) was one of the first molecular density functional theory codes used in quantum chemistry. Today, it has more than a 20 year history of development. Since 2000 the annual deMon Developers’ workshops have been the place to discuss new program developments. These meetings have also served as seeds for many international collaborative projects and have influenced considerably the program evolution. For this reason, it has become good custom to invite to the deMon Developers’ workshop not only active program developers but also external scientists who present methodologies and algorithms that are less familiar to the deMon community.

This year the deMon Developers’ workshop is hosted by the Cinvestav group and takes place in the Melia Cabo Real in Los Cabos, Mexico from April 27 to April 30. As the theme of the workshop we choose “From Quantum Chemistry to Molecular Simulations”. This reflects a current trend in our community to extend electronic structure calculations from individual molecules to systems of molecules. As a result, electronic structure algorithms have to be incorporated into techniques that have been traditionally developed in the fields of molecular and statistical mechanics. We hope that this year’s workshop will gather experts from these various fields in order to discuss the further development of the deMon program into a first-principles molecular simulation software.

The workshop will consist of a series of short 30 min expert talks with discussion. These presentations will include electronic structure methods, local and global optimization algorithms, molecular dynamics techniques, molecular property calculations and analysis tools, along with other topics. The talks will focus more on unsolved than solved problems and are accompanied by round table discussions. A poster session will also be organized in the same spirit. The aim of the workshop is to formulate concrete action items to solve some of these problems.

We hope to see you in Los Cabos and look forward to fruitful scientific discussions.

Patrizia Calaminici
Andreas M. Köster
Alberto Vela

Organizers of the 2014 deMon Developers’ workshop