Open AccessSearch for the ground-state electronic configurations of correlated organometallic metallocenes from constraint density functional theory
Author(s) -
Kenji Nawa,
Yukie Kitaoka,
Kohji Nakamura,
Hiroshi Imamura,
Toru Akiyama,
Ito T,
M. Weinert
Publication year - 2016
Publication title -
physical review. b./physical review. b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.78
H-Index - 465
eISSN - 2469-9969
pISSN - 2469-9950
DOI - 10.1103/physrevb.94.035136
Subject(s) - ground state , density functional theory , physics , state (computer science) , constraint (computer aided design) , group 2 organometallic chemistry , sum rule in quantum mechanics , crystallography , atomic physics , molecule , materials science , condensed matter physics , chemistry , particle physics , quantum mechanics , mathematics , geometry , algorithm , quantum chromodynamics