477 citations · 1.3k across the 32 of their papers we have counts for
3 papers · 1 filter
Defects from phonons: Atomic transport by concerted motion in simple crystalline metals
Erik Fransson, Paul Erhart
Point defects play a crucial role in crystalline materials as they do not only impact the thermodynamic properties but are also central to kinetic processes. While they are necessa…
Efficient construction of linear models in materials modeling and applications to force constant expansions
Erik Fransson, Fredrik Eriksson, Paul Erhart
Linear models, such as force constant (FC) and cluster expansions, play a key role in physics and materials science. While they can in principle be parametrized using regression an…
icet - A Python library for constructing and sampling alloy cluster expansions
Mattias Ångqvist, William A. Muñoz, J. Magnus Rahm +5
Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampl…