I did not introduce myself after setling up in #Mastodon. I am Professor of Chemistry at Sorbonne Université in Paris. Technically, I am a quantum chemist but I learned a while back ago that molecules do move over time...(incredible!). I am therefore interested in Multiscale Quantum Chemistry and Molecular Simulation. My group's research is performed in strong interdisciplinary interactions with Applied #Maths & #HPC.
#compchem #supercomputing #quantumcomputing #machinelearning
@piquemal awesome work. Welcome.
So you’re who I can ask inane questions about why we haven’t got molecular assembly machines a la Feynman’s “there’s plenty of room at the bottom”?
@mathcampbell Thanks. Not sure about molecular machines but we are indeed designing new drugs atom by atom!
@piquemal nice .. #CUDA or some other method? Just taking a temperature. I'm the community manager for #oneAPI looking to get people interested in an open industry standard http://oneapi.io/
@sri CUDA-Fortran for now, we have an historic pretty nicely optimized AVX512 Intel branch but initially Fortran was not supported by oneAPI. Surely, we are willing to go Ponte Vecchio in a near future.
Serveur Mastodon de Sorbonne Université
And by the way, we spend lots of efforts in developing Tinker-HP, a massively parallel, GPU-accelerated, Molecular Dynamics software for new generation force fields and neural networks. https://tinker-hp.org/