17th USPEX workshop is part of ICAMM Conference – International Conference on Advanced Materials Modelling, July 1-3, 2019, and VASP training school, June 26-29, 2019
- Gilles Frapper (IC2MP, Poitiers U., France)
- Artem R. Oganov (Skolkovo Institute of Science and Technology, Moscow, Russia)
- Xavier Rocquefelte (ISCR, Rennes U., France)
Crystal structure prediction has long remained a major unsolved problem in physical sciences. A number of approaches have been formulated over years. Crystal structure prediction is a powerful tool for designing new materials "in silico", thus replacing the traditional Edisonian trial-and-error approach with design by artificial intelligence. It is also a major instrument for discovering new phenomena at extreme conditions. Crystal structure prediction should thus be an everyday tool at the hands of nearly every computational materials scientist.
USPEX, an (R)evolutionnary algorithm
A major advance in this field happened with the development of the evolutionary algorithm USPEX for crystal structure prediction, which has led to a number of important discoveries. This proved to be a very efficient and reliable method, and the USPEX code, based on it and freely distributed to academic scientists, is currently used by over 4200 researchers worldwide and this number grows rapidly. We should note that in addition to the evolutionary structure prediction, USPEX code features many other techniques (random sampling, metadynamics, minima hopping, particle swarm optimization) and familiarity with this code will give solid background in many structure prediction techniques. Through a regular series of such pedagogical events we want to train a new generation of materials scientists.
Hands-on tutorials: a practical approach to crystal structure search (CSP)
We have planned a 2-half-day workshop to practice USPEX. The workshop will introduce the participants to the major concepts of this field, and will focus deeply on USPEX code and the related tools. The participants will have an opportunity to perform their own simulations, analyze the results and discuss them with their peers.
Researchers with a proven experience in standard DFT and/or ab initio computations may participate in this tutorial. If you do not have any experience in DFT calculations, let have the opportunity to learn a periodic DFT code, during VASP training School, June 26 -29, at the same place (Rennes, france). Register now!
The participants will have detailed tutorials on structure prediction for crystals, surfaces and nanoparticles and the USPEX code
and how to analyze the rich data provided by this method using specifically developed advanced tools (ie GDIS software).
Program is coming soon, but one may have a look at previous USPEX workshops.
These tutorials will allow the students and researchers to tackle a range of problems from nano science, polymers and urface science, geosciences, crystallography, and materials sciences. There will be a plenty of time for discussions (20 minutes at the end of each talk, and informal discussions throughout the meeting).
Note that a contributed poster session at ICAMM and short scientific presentations will be organized, with ample space devoted to discussion.
- Registration fees: 50 € (2 lunches 4 and 5 july; coffee breaks; materials). All participants book their own travel tickets and hotel. We may suggest hotels and assist with reservation. We will also consult you on the French visa application.
- Language: English.
- Detailed program could be found here
- Poster of the workshop, which could be distributed in your local institution, could be found at: coming soon!
- The workshop will be held at Rennes university and ENSCR (Bretagne, France). This will give you an opportunity to discover Rennes and around.
- ICAMM 2019, international Conference on Advanced Materials Modelling, is just before USPEX, july 1-3. You may have the opportunity to present your USPEX results or others topics as poster or oral communication.
Look at the website for more details: https://sites.google.com/view/dnnsm2019/welcome.