Essays about: "Nicholas Sepp Löfgren"

Found 1 essay containing the words Nicholas Sepp Löfgren.

  1. 1. Accelerating bulk material property prediction using machine learning potentials for molecular dynamics : predicting physical properties of bulk Aluminium and Silicon

    University essay from Linköpings universitet/Teoretisk Fysik

    Author : Nicholas Sepp Löfgren; [2021]
    Keywords : machine learning; moment tensor potential; kernel ridge regression; molecular dynamics; density functional theory; materials science; data-driven materials design; maskininlärning; molekylärdynamik; täthetsfunktionalteori; materialvetenskap; datadriven materialdesign;

    Abstract : In this project machine learning (ML) interatomic potentials are trained and used in molecular dynamics (MD) simulations to predict the physical properties of total energy, mean squared displacement (MSD) and specific heat capacity for systems of bulk Aluminium and Silicon. The interatomic potentials investigated are potentials trained using the ML models kernel ridge regression (KRR) and moment tensor potentials (MTPs). READ MORE