Preprint
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Abstract
In the past decades many density-functional theory methods and codes adopting
periodic boundary conditions have been developed and are now extensively used
Authors
Bosoni E; Beal L; Bercx M; Blaha P; Blügel S; Bröder J; Callsen M; Cottenier S; Degomme A; Dikan V
Publication date
May 26, 2023