Martin Kuban

Sep 19, 2023 | onlinelibrary.wiley.com | Sebastian Müller |Martin Kuban |Claudia Draxl |Jan Arne Sparka

CMS computational materials science DFT density functional theory DOS density of states NOMAD novel materials discovery PUT program under test 1 INTRODUCTION In computational materials science (CMS) both existing and hypothetical materials are simulated at the atomistic level for in-depth studies of materials properties and comparison to experimental findings.