Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds — Vincent Chevrier (2010) | RDL Network
Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds
Article 2010 en
Authors
VC
Vincent Chevrier
SO
Shyue Ping Ong
RA
Rickard Armiento
Abstract
1 min read
We compare the accuracy of conventional semilocal density functional theory (DFT), the DFT+U method, and the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional for structural parameters, redox react ...
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