Dear colleagues,

the registration and abstract submission deadline for posters at the next generation quantum molecular dynamics CECAM workshop in Bremen, Germany (13th - 17th July) is later this week, April 30th, Speakers and young reserchers please go to the worksho link below, register and submit Abstracts of Invited Talks and Poster presentations

http://www.bccms.uni-bremen.de/events/2015/cecam_qmd/

The workshop aims to bridge different communities involved in quantum-based molecular dynamics modelling working on large scale atomistic simulations of materials and devices. We aim for encouraging dialogue between ab-initio, semi-empirical, empirical and classical methods communities. Around 35 invited worldwide leading experts in the fields of

• Fast quantum based MD methods (Stable, energy conserving algorithms that reduce the computational overhead of SCF optimization that efficiently can be combined with O(N) schemes and run on large-scale computers.)

• Order-N electronic structure algorithms (Methods that have a computational complexity that scales only linearly with the system size instead of cubically as in traditional methods.)

• Approximate DFT-methods (Self-consistent charge density functional based tight-binding methods and semi-empirical schemes that reduces the computational overhead in direct DFT methods.)

• Quantum-derived many-body potentials (Bond-order, Learn-on-the-fly and Neural Network potentials)

• QM/MM hybrid approaches (Multi-scale approaches where the effect and response of the extended surrounding is modeled with more approximate but computationally faster classical force fields.)

• Accelerated MD for bridging time scales (Techniques to extend the effective time scale of MD simulations as well as methods to boost MD driven sampling of the phase space.)

• Advanced integration schemes for MD (Multiple time step algorithms, parallel integrators)

• Challenges in Computational Science / hybrid architectures (Formulation and design of algorithms for large-scale QMD simulations that take full advantage of advanced massively parallel hybrid architectures.)

will be giving keynote talks in these areas to set the stage and define the targets for future developments. We workshop has the following sub-objectives:

1. To share the state of the art at a computational level, regarding performance, scalability, parallelization and hence range of applicability of different quantum based MD techniques.
2. To define common targets for method developments between different communities, focusing on hierarchical and domain multi-scale coupling techniques, interconnection between electronic structure methods, and classical methods.
3. To share the perspectives for the next few years of research in the field, in particular referring to novel emerging issues such as time-dependent and non-equilibrium phenomena in complex systems.

We look forward to seeing you in Bremen.

Thomas Frauenheim, Anders Niklasson, Ben Hourahine and Juerg Hutter