Publication Date:
2018-08-17
Description:
Author(s): Evgeny Plekhanov, Phil Hasnip, Vincent Sacksteder, Matt Probert, Stewart J. Clark, Keith Refson, and Cedric Weber We present the implementation of dynamical mean-field theory (DMFT) in the CASTEP ab initio code. We explain in detail the theoretical framework for DFT+DMFT and we demonstrate our implementation for three strongly-correlated systems with f -shell electrons: γ -cerium, cerium sesquioxide Ce 2 O 3 , and sa... [Phys. Rev. B 98, 075129] Published Thu Aug 16, 2018
Keywords:
Electronic structure and strongly correlated systems
Print ISSN:
1098-0121
Electronic ISSN:
1095-3795
Topics:
Physics
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