Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics

We propose a local real-space formulation for orbital-free DFT with density dependent kinetic energy functionals and a unified variational framework for computing the configurational forces associated with geometry optimization of both internal atomic positions as well as the cell geometry. The prop...

Ausführliche Beschreibung

Bibliographische Detailangaben

Hauptverfasser:	Das, Sambit, Iyer, Mrinal, Gavini, Vikram
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Materials Science
Online-Zugang:	Volltext bestellen
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!