>> Is it possible to derive inter-atomic potentials used in LAMMPS from >> pseudo-potentials used in QE?
well, it's the perennial task of using ab-initio data to fit potentials - from the force-matching method of adams and ercolessi, to learn-on-the-fly by de vita et al, neural network potentials (behler), gassian approx potentials (csanyi) and much else. see here for a recent self-serving example: https://arxiv.org/abs/1706.10229 nicola -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, EPFL http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
