Publikationsdatum:
2015-07-08
Beschreibung:
Author(s): Sambit Das, Mrinal Iyer, and Vikram Gavini We propose a local real-space formulation for orbital-free density functional theory (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… [Phys. Rev. B 92, 014104] Published Tue Jul 07, 2015
Schlagwort(e):
Structure, structural phase transitions, mechanical properties, defects
Print ISSN:
1098-0121
Digitale ISSN:
1095-3795
Thema:
Physik