cosmo-epfl

@COSMO_EPFL

Computational Science and Modelling of materials and molecules at the atomic-scale. Statistical mechanics, molecular dynamics, machine learning.

Vrijeme pridruživanja: veljača 2017.

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  1. 3. velj

    This is likely to affect your favorite representation, too. SOAP, symmetry functions, smooth DeepMD, FCHL, MBTR, ...

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  2. 3. velj

    Hot of the press. Mind-bending atomic construction demonstrating that 3 (and 4) body representations for atomistic are not complete, and how we could have missed it this far.

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  3. 27. sij

    Great collaboration, and great work - the cherry on the top of 's revamp of the atomistic modelling of nucleation by mapping it onto macroscopic thermo!

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    25. sij

    Looking for a PhD working on materials? structure prediction, quantum mechanics, machine learning. This position is available in our group. Fully funded (fees + grant). Pass this on if you know someone who might be interested.

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    21. sij

    Have a look at our new story on thermal transport in amorphous organic electronic materials

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  6. 17. sij

    Aprés-ski (without the ski :-) )

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  7. 17. sij

    COSMO on the snow!!

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  8. 14. sij

    One of our best ideas over the past few years, and incredible work by Andrea Grisafi. Hopefully soon available in an easy-to-use code.

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  9. 1. sij

    Best wishes to everyone for a great start of 2020, with a bit of geeky artistry by Felix Musil portraying a data-driven, 3D version of the periodic table.

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    31. pro 2019.

    Finally accepted our collaborative work with : Machine learning-based identification and tracking of defects and of their dynamics in self-assembled supramolecular polymers! This is key to understand the complex dynamic nature of these systems.

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    29. pro 2019.

    We are opening positions in our group! People interested in doing a PhD with us can write me in private for info on the research (also postdoc in exceptional cases). We are looking for candidates with experience in ab initio simulations, enhanced sampling and/or machine learning

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    25. pro 2019.

    Version 7.1 has been released as our christmas gift including: - SIRIUS - xTB - RPA / GW / MP2 - HELIUM - XAS_TDP - NEGF - S-ALMO - CDFT - FPGA interface for pw FFT - Updated libraries: DBCSR, ELPA, libint, libxc, libxsmm. - Development moved from SVN to Git.

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    16. pro 2019.

    Congratulations to the first bake-off winners! The sweet and savory Guillaume () and Max ()!

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  14. 11. pro 2019.

    Thought that generalized Langevin equations for quantum nuclei were incompatible with dynamics? Think twice. Quantum dynamics on a shoestring, in our latest . We also do Raman and IR spectra, while we're at it

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  15. 7. pro 2019.
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  16. 5. pro 2019.

    One more COSMO paper out today: ITRE - an iterative reweighting scheme for enhanced-sampling calculations. Congrats to coauthors Federico, Gareth and !

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  17. 5. pro 2019.

    Hot from the press, and the result of a nice collaboration with an interdisciplinary team including and the group of , "Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces"

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  18. 3. pro 2019.
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  19. 29. stu 2019.

    .... and congrats to Natasha, who won the prize for the best flash talk! A day of awards, for past and present members of !

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  20. 29. stu 2019.

    Congratulations to , who won one of the highly competitive EPFL prizes for her PhD thesis on atomistic modelling of nucleation. Well deserved!

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