An Average-of-Configuration Method for Using Kohn−Sham Density Functional Theory in Modeling Ligand-Field Theory†

2003 ◽  
Vol 42 (13) ◽  
pp. 4088-4097 ◽  
Author(s):  
Christian Anthon ◽  
Jesper Bendix ◽  
Claus E. Schäffer
Keyword(s):  
Field Theory ◽  
Density Functional Theory ◽  
Density Functional ◽  
Ligand Field ◽  
Functional Theory ◽  
Ligand Field Theory

scholarly journals Development and applications of the LFDFT: the non-empirical account of ligand field and the simulation of the f–d transitions by density functional theory

2015 ◽  
Vol 17 (28) ◽  
pp. 18547-18557 ◽  
Author(s):  
Harry Ramanantoanina ◽  
Mohammed Sahnoun ◽  
Andrea Barbiero ◽  
Marilena Ferbinteanu ◽  
Fanica Cimpoesu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ligand Field ◽  
Functional Theory ◽  
Spectral Profiles

Spectral profiles for f → d transitions in CaF2:Eu2+and SrCl2:Eu2+were simulated using LFDFT.

scholarly journals ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

2020 ◽  
Vol 16 (8) ◽  
pp. 4899-4911
Author(s):  
Edward B. Linscott ◽  
Daniel J. Cole ◽  
Nicholas D. M. Hine ◽  
Michael C. Payne ◽  
Cédric Weber
Keyword(s):  
Field Theory ◽  
Density Functional Theory ◽  
Density Functional ◽  
Mean Field Theory ◽  
Mean Field ◽  
Dynamical Mean Field Theory ◽  
Linear Scaling ◽  
Functional Theory
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