Review paper
Spin in density‐functional theory
Volume: 112, Issue: 23, Pages: 3661 - 3684
Published: Aug 22, 2012
Abstract
The accurate description of open‐shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. Although density‐functional theory (DFT) is widely applied in this area, the sometimes severe limitations of its currently available approximate realizations often preclude its application as a predictive theory. Here, we review the foundations of DFT applied to open‐shell systems,...
Paper Details
Title
Spin in density‐functional theory
Published Date
Aug 22, 2012
Volume
112
Issue
23
Pages
3661 - 3684
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