Check our new paper in Communications Physics : Overlap-ADAPT-VQE: practical quantum chemistry on quantum computers via overlap-guided compact Ansätze C. Feniou, M. Hassan, D. Traoré, E. Giner, Y. Maday, J.-P. Piquemal, Commun. Phys., 2023, 6, 192 (Open...
New article published in Chemical Science: Scalable Hybrid Deep Neural Networks/Polarizable Potentials Biomolecular Simulations including Long-range Effects. T. Jaffrelot Inizan, T. Plé, O. Adjoua, P. Ren, H. Gökcan, O. Isayev, L....
Applications are invited from interested post-doctoral researchers and master students HPC Engineer (GPUs) [08/2022] Post-doctoral researcher [08/2022], please contact me.
Tinker-HP is a massively MPI parallel package (multi-CPUs & multi-GPUs) dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable force fields (PFF) encompassing distributed multipoles...