Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
Approximate density functional theory (DFT) is widely used in chemistry and physics, despite delocalization errors that affect energetic and density properties. DFT+U (i.e., semilocal DFT augmented with a Hubbard U correction) and global hybrid functionals are two commonly employed practical methods...
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American Chemical Society (ACS)
2018
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| Online Access: | http://hdl.handle.net/1721.1/118959 https://orcid.org/0000-0002-5535-0513 https://orcid.org/0000-0001-9342-0191 |