Reformulation of DFT + U as a pseudohybrid hubbard density functional for accelerated materials discovery
By Luis A. Agapito, Stefano Curtarolo, Marco Buongiorno Nardelli. 2015
205 citations recorded by the source corpus.
Insulators and semiconductors are used extensively in industry and a data-driven approach is necessary to investigate the properties of these materials. A new theory of electronic properties is consistent with findings from experiments of transition-metal oxides.
Subfields: Condensed Matter Physics, Inorganic Chemistry, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/562bad5fa4b6a74ed05087c1d669a707620b05bf
How researchers see this paper
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In Inorganic Chemistry
In Materials Chemistry
- Stefano Curtarolo
- Cormac Toher
- Marco Buongiorno Nardelli
- Gus L. W. Hart
- Ohad Levy
- Corey Oses
- Marco Fornari
- Michael J. Mehl
Citations in the corpus
- The AFLOW standard for high-throughput materials science calculations (2015, methodology): “These include the GW approximation[32], the rotationally invariant approach introduced by Dudarev[33] and Liechtenstein[34] (denoted here as DFT+U), as well as the recently developed ACBN0 pseudo-hybrid density functional[35].”