2p x-ray absorption spectroscopy of 3d transition metal systems
作者： Atsushi Hariki , Michael Odelius , Mauro Stener , Harry Ramanantoanina , Yves Joly
DOI: 10.1016/J.ELSPEC.2021.147061
关键词: Density functional theory 、 Basis (linear algebra) 、 First principle 、 Theoretical physics 、 X-ray absorption spectroscopy 、 Cluster (physics) 、 Wave function 、 Multiplet 、 Electronic band structure 、 Computer science
摘要: … The basic procedure is to start from a density-functional theory or Hartree-Fock calculation of the full periodic solid. We then reduce the basis set by picking a small set of Wannier …
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