Search for dissertations about: "repulsive fitting"

Found 1 swedish dissertation containing the words repulsive fitting.

2. 1. Linear models for multiscale materials simulations : Towards a seamless linking of electronic and atomistic models for complex metal oxides

   Author : Akshay Krishna Ammothum Kandy; Peter Broqvist; Jolla Kullgren; Eddie Wadbro; Ben Hourahine; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Force fields; Electronic structure calculations; CCS; DFTB; CCS Q; repulsive fitting; Kemi med inriktning mot materialkemi; Chemistry with specialization in Materials Chemistry;

   Abstract : Multiscale modelling approaches, connecting data from electronic structure calculations all the way towards engineering continuum models, have become an important ingredient in modern materials science. Materials modelling in a broader sense is already amply used to address complex chemical problems in academic science, but also in many industrial sectors. READ MORE