[Pw_forum] pseudo-potentials of QE and inter-atomic potentials of LAMMPS

[Nicola Marzari]

>> 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


-- 
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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